May 2015 Archives by date

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Starting: Fri May 1 01:35:43 CEST 2015
Ending: Sun May 31 22:17:11 CEST 2015
Messages: 851

[gmx-users] 회신: Re: Generating topology file containing HYP sangeunjee
[gmx-users] How to use pdb2gmx be used to convert PRO to HYP? Ming Tang
[gmx-users] How to use pdb2gmx be used to convert PRO to HYP? Ming Tang
[gmx-users] 회신: Re: Generating topology file containing HYP Ming Tang
[gmx-users] Reference of the algorithm gromos in g_cluster Antonio De Nicola
[gmx-users] Heme params for amber99sb-star-ildn Abelak, Kavin
[gmx-users] Reference of the algorithm gromos in g_cluster João M. Damas
[gmx-users] Secondary Structure Restraints: martinize.py shivangi nangia
[gmx-users] g_hbond never shows hbond with HW2 Ebert Maximilian
[gmx-users] g_hbond never shows hbond with HW2 Justin Lemkul
[gmx-users] g_hbond never shows hbond with HW2 Ebert Maximilian
[gmx-users] Problem in installation Zhe Liu
[gmx-users] decoupling two molecules as one group upon free energy calculation V.V.Chaban
[gmx-users] decoupling two molecules as one group upon free energy calculation Justin Lemkul
[gmx-users] Supercritical CO2 V.V.Chaban
[gmx-users] Supercritical CO2 Alex
[gmx-users] Protein fragments during production simulation SAPNA BORAH
[gmx-users] Supercritical CO2 V.V.Chaban
[gmx-users] Supercritical CO2 Alex
[gmx-users] Supercritical CO2 V.V.Chaban
[gmx-users] Supercritical CO2 Alex
[gmx-users] Secondary Structure Restraints: martinize.py Tsjerk Wassenaar
[gmx-users] Secondary Structure Restraints: martinize.py shivangi nangia
[gmx-users] Secondary Structure Restraints: martinize.py Tsjerk Wassenaar
[gmx-users] Supercritical CO2 Jarrett Lee Wise
[gmx-users] Supercritical CO2 Alex
[gmx-users] Problem in installation mahender singh
[gmx-users] Justin biphasic tutorial with controlled adsoption of protein James Lord
[gmx-users] NMA in gromacs rajan kumar choudhary
[gmx-users] Justin biphasic tutorial with controlled adsoption of protein Justin Lemkul
[gmx-users] Giving an initial velocity to a group of atoms Jashimuddin Ashraf
[gmx-users] Giving an initial velocity to a group of atoms Justin Lemkul
[gmx-users] umbrella sampling and PMF calculation by using pull-geometry=direction in gromacs 5.0.4 mahender singh
[gmx-users] atom freezing during simulation mah maz
[gmx-users] Giving an initial velocity to a group of atoms Jashimuddin Ashraf
[gmx-users] mail about contact angle vidhya sankar
[gmx-users] umbrella sampling and PMF calculation by using pull-geometry=direction in gromacs 5.0.4 Christopher Neale
[gmx-users] umbrella sampling and PMF calculation by using pull-geometry=direction in gromacs 5.0.4 Christopher Neale
[gmx-users] Justin biphasic tutorial with controlled adsoption of protein James Lord
[gmx-users] Secondary Structure Restraints: martinize.py shivangi nangia
[gmx-users] atom freezing during simulation Justin Lemkul
[gmx-users] Giving an initial velocity to a group of atoms Justin Lemkul
[gmx-users] mail about contact angle Justin Lemkul
[gmx-users] Justin biphasic tutorial with controlled adsoption of protein Justin Lemkul
[gmx-users] problem of cyggmxpreprocess-6.dll Swapnil Kate
[gmx-users] Problem in installation Mark Abraham
[gmx-users] A problem with lipids.hdb file 叶纯
[gmx-users] A problem with lipids.hdb file Justin Lemkul
[gmx-users] Justin biphasic tutorial with controlled adsoption of protein James Lord
[gmx-users] umbrella sampling and PMF calculation by using pull-geometry=direction in gromacs 5.0.4 mahender singh
[gmx-users] umbrella sampling and PMF calculation by using pull-geometry=direction in gromacs 5.0.4 mahender singh
[gmx-users] atom freezing during simulation mah maz
[gmx-users] Re： Re: Problem in installation (Mahender singh and Mark Abraham ) Zhe Liu
[gmx-users] Grompp error "No default Ryckaert-Bell. types" Anurag Dobhal
[gmx-users] Grompp error "No default Ryckaert-Bell. types" Anurag Dobhal
[gmx-users] Grompp error "No default Ryckaert-Bell. types" Sasha
[gmx-users] Grompp error "No default Ryckaert-Bell. types" Alex
[gmx-users] Grompp error "No default Ryckaert-Bell. types" Alex
[gmx-users] Grompp error "No default Ryckaert-Bell. types" Justin Lemkul
[gmx-users] atom freezing during simulation Justin Lemkul
[gmx-users] Justin biphasic tutorial with controlled adsoption of protein Justin Lemkul
[gmx-users] umbrella sampling and PMF calculation by using pull-geometry=direction in gromacs 5.0.4 Christopher Neale
[gmx-users] Grompp error "No default Ryckaert-Bell. types" Alex
[gmx-users] Grompp error "No default Ryckaert-Bell. types" Justin Lemkul
[gmx-users] Grompp error "No default Ryckaert-Bell. types" Alex
[gmx-users] CHARMM36 Termini Topology Incomplete João Rodrigues
[gmx-users] CHARMM36 Termini Topology Incomplete Jarrett Lee Wise
[gmx-users] CHARMM36 Termini Topology Incomplete Justin Lemkul
[gmx-users] CHARMM36 Termini Topology Incomplete Justin Lemkul
[gmx-users] CHARMM36 Termini Topology Incomplete João Rodrigues
[gmx-users] CHARMM36 Termini Topology Incomplete Justin Lemkul
[gmx-users] append simulation Nilesh Dhumal
[gmx-users] append simulation Justin Lemkul
[gmx-users] append simulation Nilesh Dhumal
[gmx-users] append simulation Justin Lemkul
[gmx-users] umbrella sampling and PMF calculation by using pull-geometry=direction in gromacs 5.0.4 mahender singh
[gmx-users] no mdrun commend in bin folder Smart Eagle
[gmx-users] modelling/adding missing residues in case of Fatal error: Incomplete ring in HIS3 James Lord
[gmx-users] problem: protein rotate with g_membed tool after freezing Mahboobe Sadr
[gmx-users] Epsilon-rf Maryam Kowsar
[gmx-users] umbrella sampling and PMF calculation by using pull-geometry=direction in gromacs 5.0.4 Christopher Neale
[gmx-users] modelling/adding missing residues in case of Fatal error: Incomplete ring in HIS3 Justin Lemkul
[gmx-users] Use dihedraltype 4 to allow several multiplicity terms A. mohammadzadeh
[gmx-users] Use dihedraltype 4 to allow several multiplicity terms Justin Lemkul
[gmx-users] Use dihedraltype 4 to allow several multiplicity terms A. mohammadzadeh
[gmx-users] Use dihedraltype 4 to allow several multiplicity terms Justin Lemkul
[gmx-users] Gas phase simulation Christopher Neale
[gmx-users] question about Error message's meaning for Installation of gromacs 5.0.4 Weilin Zhang
[gmx-users] mdrun error: There is no domain decomposition for x nodes that is compatible with the given box Seyed Mojtaba Rezaei Sani
[gmx-users] mdrun error: There is no domain decomposition for x nodes that is compatible with the given box Justin Lemkul
[gmx-users] Gas phase simulation gozde ergin
[gmx-users] Question about g_membed optimization Mahboobe Sadr
[gmx-users] Use dihedraltype 4 to allow several multiplicity terms Justin Lemkul
[gmx-users] Use dihedraltype 4 to allow several multiplicity terms Mark Abraham
[gmx-users] Use dihedraltype 4 to allow several multiplicity terms Justin Lemkul
[gmx-users] Epsilon-rf Alex
[gmx-users] Area/enegy at liquid/liquid interface James Lord
[gmx-users] NVT Equilibration error Agnivo Gosai
[gmx-users] Gas phase simulation Christopher Neale
[gmx-users] NVT Equilibration error Tsjerk Wassenaar
[gmx-users] Re : NVT Equilibration error Agnivo Gosai
[gmx-users] NVT Equilibration error Agnivo Gosai
[gmx-users] NVT Equilibration error Justin Lemkul
[gmx-users] NVT Equilibration error Agnivo Gosai
[gmx-users] NVT Equilibration error Justin Lemkul
[gmx-users] Help_Warning1 Tammy
[gmx-users] NVT Equilibration error Agnivo Gosai
[gmx-users] Help_Warning1 Justin Lemkul
[gmx-users] NVT Equilibration error Justin Lemkul
[gmx-users] Re : NVT Equilibration error Mark Abraham
[gmx-users] NVT Equilibration error Agnivo Gosai
[gmx-users] 35% Variability in Simulation Performance Mark Abraham
[gmx-users] NVT Equilibration error Justin Lemkul
[gmx-users] Re : NVT Equilibration error Agnivo Gosai
[gmx-users] question about g_sas Tom
[gmx-users] question about g_sas Justin Lemkul
[gmx-users] 35% Variability in Simulation Performance Christopher Neale
[gmx-users] question about g_sas Christopher Neale
[gmx-users] mdrun error: There is no domain decomposition for x nodes that is compatible with the given box Seyed Mojtaba Rezaei Sani
[gmx-users] Constraint of active site in gromacs Raj D
[gmx-users] Pushing the pulled ligand into the binding pocket Ayesha Fatima
[gmx-users] Gas phase simulation gozde ergin
[gmx-users] TER cards in gromacs Urszula Uciechowska
[gmx-users] g_dos Faezeh Pousaneh
[gmx-users] Buckingham and Lennard-Jones potentials in the same simulation Sevasteiadis, Michail
[gmx-users] TER cards in gromacs Mark Abraham
[gmx-users] Buckingham and Lennard-Jones potentials in the same simulation Mark Abraham
[gmx-users] Fwd: Delivery Status Notification (Failure) A. mohammadzadeh
[gmx-users] mdrun error: There is no domain decomposition for x nodes that is compatible with the given box Mark Abraham
[gmx-users] mdrun error: There is no domain decomposition for x nodes that is compatible with the given box Justin Lemkul
[gmx-users] question about g_sas Justin Lemkul
[gmx-users] Constraint of active site in gromacs Justin Lemkul
[gmx-users] Pushing the pulled ligand into the binding pocket Justin Lemkul
[gmx-users] Fatal error Urszula Uciechowska
[gmx-users] Fatal error Justin Lemkul
[gmx-users] Gas phase simulation Christopher Neale
[gmx-users] Buckingham and Lennard-Jones potentials in the same simulation Sevasteiadis, Michail
[gmx-users] How to run pdb2gmx with -ter flag? Urszula Uciechowska
[gmx-users] Constraint of active site in gromacs Raj D
[gmx-users] Gas phase simulation gozde ergin
[gmx-users] How to run pdb2gmx with -ter flag? Mark Abraham
[gmx-users] Constraint of active site in gromacs Mark Abraham
[gmx-users] Constraint of active site in gromacs Nataraj Balakrishnan
[gmx-users] on a MD run notice Brett
[gmx-users] on a MD run notice Justin Lemkul
[gmx-users] Vacuum simulation in GMX 5 Eudes Fileti
[gmx-users] Vacuum simulation in GMX 5 Justin Lemkul
[gmx-users] gromacs.org_gmx-users Digest, Vol 133, Issue 30 Eudes Fileti
[gmx-users] Vacuum simulation in GMX 5 Justin Lemkul
[gmx-users] n2t file format for similar atoms jwillcox at andrew.cmu.edu
[gmx-users] Vacuum simulation in GMX 5 Mark Abraham
[gmx-users] n2t file format for similar atoms Justin Lemkul
[gmx-users] Gas phase simulation Christopher Neale
[gmx-users] g_rmsf, mass-weighted residue average Leandro Bortot
[gmx-users] mdrun error: There is no domain decomposition for x nodes that is compatible with the given box Seyed Mojtaba Rezaei Sani
[gmx-users] How to run pdb2gmx with -ter flag? Urszula Uciechowska
[gmx-users] Issue with nrexcl (g_rdf related) João Henriques
[gmx-users] Bin size for an Umbrella Sampling analysis Kevin C Chan
[gmx-users] Constraint of active site in gromacs Raj D
[gmx-users] problem after installation Kim Jessica Novacek
[gmx-users] problem after installation Mark Abraham
[gmx-users] Constraint of active site in gromacs Justin Lemkul
[gmx-users] How to run pdb2gmx with -ter flag? Justin Lemkul
[gmx-users] Vacuum simulation in GMX 5 (Justin Lemkul) Eudes Fileti
[gmx-users] Constraint of active site in gromacs Raj D
[gmx-users] Vacuum simulation in GMX 5 (Justin Lemkul) Justin Lemkul
[gmx-users] Constraint of active site in gromacs Justin Lemkul
[gmx-users] gromacs 5.0 tools: gmx distance and gmx mindist time series oliwias
[gmx-users] Vacuum simulation in GMX 5 Eudes Fileti
[gmx-users] Vacuum simulation in GMX 5 Justin Lemkul
[gmx-users] gromacs 5.0 tools: gmx distance and gmx mindist time series Mark Abraham
[gmx-users] Verlet and Energy Groups Jarrett Lee Wise
[gmx-users] Constraint of active site in gromacs Raj D
[gmx-users] gromacs 5.0 tools: gmx distance and gmx mindist time series oliwias
[gmx-users] gromacs 5.0 tools: gmx distance and gmx mindist time series oliwias
[gmx-users] gromacs 5.0 tools: gmx distance and gmx mindist time series Mark Abraham
[gmx-users] gromacs 5.0 tools: gmx distance and gmx mindist time series oliwias
[gmx-users] gromacs 5.0 tools: gmx distance and gmx mindist time series oliwias
[gmx-users] n2t file format for similar atoms jwillcox at andrew.cmu.edu
[gmx-users] Issue with nrexcl (g_rdf related) João Henriques
[gmx-users] gromacs 5.0 tools: gmx distance and gmx mindist time series Mark Abraham
[gmx-users] gromacs 5.0 tools: gmx distance and gmx mindist time series Mark Abraham
[gmx-users] Verlet and Energy Groups Mark Abraham
[gmx-users] Gromacs 4.6.7 with MPI and OpenMP Malcolm Tobias
[gmx-users] Distance Restraints Steve Seibold
[gmx-users] gromacs-5.0.4 installation problem James Lord
[gmx-users] gromacs-5.0.4 installation problem Christopher Neale
[gmx-users] gromacs-5.0.4 installation problem Mark Abraham
[gmx-users] gromacs-5.0.4 installation problem Szilárd Páll
[gmx-users] gromacs-5.0.4 installation problem James Lord
[gmx-users] gromacs-5.0.4 installation problem Roland Schulz
[gmx-users] gromacs-5.0.4 installation problem James Lord
[gmx-users] how to avoid multiple 'aprun' on batch job script? Satyabrata Das
[gmx-users] Distance Restraints Diogo Vila Viçosa
[gmx-users] Distance Restraints Diogo Vila Viçosa
[gmx-users] mail about g_select tool vidhya sankar
[gmx-users] how to avoid multiple 'aprun' on batch job script? Justin Lemkul
[gmx-users] Gromacs 4.6.7 with MPI and OpenMP Mark Abraham
[gmx-users] Gromacs 4.6.7 with MPI and OpenMP Malcolm Tobias
[gmx-users] adding -qstep to g_saxs CHEN Pan
[gmx-users] Gromacs 4.6.7 with MPI and OpenMP Mark Abraham
[gmx-users] Gromacs 4.6.7 with MPI and OpenMP Mark Abraham
[gmx-users] Gromacs 4.6.7 with MPI and OpenMP Szilárd Páll
[gmx-users] rerun under non-bonded E. terms Albert Solernou
[gmx-users] Gromacs 4.6.7 with MPI and OpenMP Malcolm Tobias
[gmx-users] rerun under non-bonded E. terms Justin Lemkul
[gmx-users] rerun under non-bonded E. terms Albert Solernou
[gmx-users] rerun under non-bonded E. terms Justin Lemkul
[gmx-users] Gromacs 4.6.7 with MPI and OpenMP Malcolm Tobias
[gmx-users] rerun under non-bonded E. terms Albert Solernou
[gmx-users] Gromacs 4.6.7 with MPI and OpenMP Mark Abraham
[gmx-users] Gas phase simulation gozde ergin
[gmx-users] Gromacs 4.6.7 with MPI and OpenMP Szilárd Páll
[gmx-users] 35% Variability in Simulation Performance Szilárd Páll
[gmx-users] Gromacs 4.6.7 with MPI and OpenMP Malcolm Tobias
[gmx-users] Gromacs 4.6.7 with MPI and OpenMP Szilárd Páll
[gmx-users] [pairs] directive issue Raj D
[gmx-users] Subject: Re: how to avoid multiple 'aprun' on batch job script? Satyabrata Das
[gmx-users] mail about g_dipoles vidhya sankar
[gmx-users] modelling/adding missing residues in case of Fatal error: Incomplete ring in HIS3 James Lord
[gmx-users] [pairs] directive issue Tsjerk Wassenaar
[gmx-users] modelling/adding missing residues in case of Fatal error: Incomplete ring in HIS3 范聪
[gmx-users] [pairs] directive issue Raj D
[gmx-users] Subject: Re: how to avoid multiple 'aprun' on batch job script? Christopher Neale
[gmx-users] modelling/adding missing residues in case of Fatal error: Incomplete ring in HIS3 Justin Lemkul
[gmx-users] Harmonic COM Restraints with the Pull Code Eric Dybeck
[gmx-users] Sanjay (Re: Energy minimization problem) sanjay choubey
[gmx-users] Why h_bond can not form 范聪
[gmx-users] HYL force field Ming Tang
[gmx-users] HYL force field 范聪
[gmx-users] HYL force field 范聪
[gmx-users] HYL force field Ming Tang
[gmx-users] first residue in chains warning issue Ming Tang
[gmx-users] Subject: Re: how to avoid multiple 'aprun' on batch job script? Satyabrata Das
[gmx-users] During mdrun my protein moves towards edges Seera Suryanarayana
[gmx-users] During mdrun my protein moves towards edges Diogo Vila Viçosa
[gmx-users] Subject: Re: how to avoid multiple 'aprun' on batch job script? Mark Abraham
[gmx-users] HYL force field Justin Lemkul
[gmx-users] first residue in chains warning issue Justin Lemkul
[gmx-users] Why h_bond can not form Justin Lemkul
[gmx-users] Sanjay (Re: Energy minimization problem) Justin Lemkul
[gmx-users] Harmonic COM Restraints with the Pull Code Justin Lemkul
[gmx-users] Why h_bond can not form 范聪
[gmx-users] HYL force field Ming Tang
[gmx-users] HYL force field Justin Lemkul
[gmx-users] implicit solvent concerns Albert Solernou
[gmx-users] Subject: Re: how to avoid multiple 'aprun' on batch job script? Satyabrata Das
[gmx-users] implicit solvent concerns Mark Abraham
[gmx-users] implicit solvent concerns Mark Abraham
[gmx-users] Subject: Re: how to avoid multiple 'aprun' on batch job script? Mark Abraham
[gmx-users] implicit solvent concerns Albert Solernou
[gmx-users] Gromacs 4.6.7 with MPI and OpenMP Malcolm Tobias
[gmx-users] Gromacs 4.6.7 with MPI and OpenMP Malcolm Tobias
[gmx-users] Giving an initial velocity to a group of atoms Jashimuddin Ashraf
[gmx-users] LINCS warnings and ligand topology MPI
[gmx-users] question Andrew Bostick
[gmx-users] question Andrew Bostick
[gmx-users] [PyMOL] how to connect to atoms? Tsjerk Wassenaar
[gmx-users] all-atom pca gromacs query
[gmx-users] Giving an initial velocity to a group of atoms Justin Lemkul
[gmx-users] LINCS warnings and ligand topology Justin Lemkul
[gmx-users] question Justin Lemkul
[gmx-users] all-atom pca Tsjerk Wassenaar
[gmx-users] all-atom pca gromacs query
[gmx-users] all-atom pca Tsjerk Wassenaar
[gmx-users] all-atom pca gromacs query
[gmx-users] first residue in chains warning issue Ming Tang
[gmx-users] LINCS warnings and ligand topology MPI
[gmx-users] Dihedral copying from itp to ff Raj D
[gmx-users] question Andrew Bostick
[gmx-users] all-atom pca Tsjerk Wassenaar
[gmx-users] How to remove the water molecules? Seera Suryanarayana
[gmx-users] How to remove the water molecules? Tsjerk Wassenaar
[gmx-users] Can't load converted trajectory on to vmd Seera Suryanarayana
[gmx-users] Can't load converted trajectory on to vmd Mark Abraham
[gmx-users] Gromacs 5.0.4 with Gaussian09 QM/MM interface Katarzyna Czarnecka
[gmx-users] rerun under non-bonded E. terms Albert Solernou
[gmx-users] rerun under non-bonded E. terms Justin Lemkul
[gmx-users] question Justin Lemkul
[gmx-users] Dihedral copying from itp to ff Justin Lemkul
[gmx-users] LINCS warnings and ligand topology Justin Lemkul
[gmx-users] first residue in chains warning issue Justin Lemkul
[gmx-users] Protein+ligand complex Kashif
[gmx-users] all-atom pca gromacs query
[gmx-users] Protein+ligand complex Justin Lemkul
[gmx-users] rerun under non-bonded E. terms Albert Solernou
[gmx-users] rerun under non-bonded E. terms Justin Lemkul
[gmx-users] rerun under non-bonded E. terms Albert Solernou
[gmx-users] rerun under non-bonded E. terms Justin Lemkul
[gmx-users] first residue in chains warning issue Ming Tang
[gmx-users] rerun under non-bonded E. terms Albert Solernou
[gmx-users] rerun under non-bonded E. terms Mark Abraham
[gmx-users] first residue in chains warning issue Justin Lemkul
[gmx-users] rerun under non-bonded E. terms Albert Solernou
[gmx-users] first residue in chains warning issue Ming Tang
[gmx-users] rerun under non-bonded E. terms Mark Abraham
[gmx-users] rerun under non-bonded E. terms Albert Solernou
[gmx-users] calculating distances in steered dynamics Ayesha Fatima
[gmx-users] Dihedral copying from itp to ff Raj D
[gmx-users] rerun under non-bonded E. terms Mark Abraham
[gmx-users] Dihedral copying from itp to ff Mark Abraham
[gmx-users] rerun under non-bonded E. terms Albert Solernou
[gmx-users] Dihedral copying from itp to ff Raj D
[gmx-users] gmx distance Ayesha Fatima
[gmx-users] Dihedral copying from itp to ff Mark Abraham
[gmx-users] Dihedral copying from itp to ff Raj D
[gmx-users] Martini CG water Ming Tang
[gmx-users] martini issues Ming Tang
[gmx-users] question Andrew Bostick
[gmx-users] Dihedral copying from itp to ff Raj D
[gmx-users] martini issues João Henriques
[gmx-users] Martini CG water João Henriques
[gmx-users] question Diogo Vila Viçosa
[gmx-users] martini issues Tsjerk Wassenaar
[gmx-users] Insane.py problem Carlos Navarro Retamal
[gmx-users] modelling/adding missing residues in case of Fatal error: Incomplete ring in HIS3 James Lord
[gmx-users] Mail reg g_energy tool vidhya sankar
[gmx-users] gmx distance Justin Lemkul
[gmx-users] modelling/adding missing residues in case of Fatal error: Incomplete ring in HIS3 Justin Lemkul
[gmx-users] question Justin Lemkul
[gmx-users] modelling/adding missing residues in case of Fatal error: Incomplete ring in HIS3 James Lord
[gmx-users] Insane.py problem João Henriques
[gmx-users] question Andrew Bostick
[gmx-users] question Justin Lemkul
[gmx-users] total charge (qtot) James Lord
[gmx-users] Insane.py problem Tsjerk Wassenaar
[gmx-users] total charge (qtot) Justin Lemkul
[gmx-users] total charge (qtot) James Lord
[gmx-users] question Andrew Bostick
[gmx-users] question Justin Lemkul
[gmx-users] Insane.py problem Carlos Navarro Retamal
[gmx-users] Insane.py problem João Henriques
[gmx-users] Insane.py problem Carlos Navarro Retamal
[gmx-users] Insane.py problem João Henriques
[gmx-users] GROMACS 5.0.5 released Mark Abraham
[gmx-users] Insane.py problem João Henriques
[gmx-users] Hamiltonian replica exchange with solute tempering in 5.x version (bug?) 呂宗諭
[gmx-users] Insane.py problem Tsjerk Wassenaar
[gmx-users] Sanjay (REG: GROMMP ERROR IN MEMBRANE SIMULATION) sanjay choubey
[gmx-users] PBC "no domain decomposition" error jwillcox at andrew.cmu.edu
[gmx-users] Seeking advice on running Gromacs on SDSC's new Comet cluster Nathan Scott
[gmx-users] Seeking advice on running Gromacs on SDSC's new Comet cluster Mark Abraham
[gmx-users] PBC "no domain decomposition" error Alex
[gmx-users] Sanjay (REG: GROMMP ERROR IN MEMBRANE SIMULATION) Justin Lemkul
[gmx-users] PBC "no domain decomposition" error jwillcox at andrew.cmu.edu
[gmx-users] gmx distance Ayesha Fatima
[gmx-users] total charge (qtot) James Lord
[gmx-users] total charge (qtot) James Lord
[gmx-users] total charge (qtot) Justin Lemkul
[gmx-users] gmx distance Justin Lemkul
[gmx-users] Gromacs in UBUNTU saeed poorasad
[gmx-users] Hamiltonian replica exchange with solute tempering in 5.x version (bug?) Christopher Neale
[gmx-users] Gromacs in UBUNTU James Lord
[gmx-users] genion error sol not continuous James Lord
[gmx-users] Changing Ligand coordinates to top of PDB Raj D
[gmx-users] martini issues Ming Tang
[gmx-users] Sanjay (Reg: grompp error) sanjay choubey
[gmx-users] energy minimization problem Ming Tang
[gmx-users] gmx distance Ayesha Fatima
[gmx-users] Is it reasonable to get a bad Ramachandran plot after MD? Kevin C Chan
[gmx-users] Giving an initial velocity to a group of atoms Jashimuddin Ashraf
[gmx-users] Giving an initial velocity to a group of atoms Jashimuddin Ashraf
[gmx-users] genion error sol not continuous Justin Lemkul
[gmx-users] Changing Ligand coordinates to top of PDB Justin Lemkul
[gmx-users] Sanjay (Reg: grompp error) Justin Lemkul
[gmx-users] energy minimization problem Justin Lemkul
[gmx-users] gmx distance Justin Lemkul
[gmx-users] Is it reasonable to get a bad Ramachandran plot after MD? Justin Lemkul
[gmx-users] Giving an initial velocity to a group of atoms Justin Lemkul
[gmx-users] freezegrps changing coordinates in NPT simulations jwillcox at andrew.cmu.edu
[gmx-users] Gromacs 4.6.7 with MPI and OpenMP Szilárd Páll
[gmx-users] eigenvalues and eigenvectors with g_cluster Rebeca García Fandiño
[gmx-users] question about REMD Tom
[gmx-users] energy minimization problem Ming Tang
[gmx-users] freezegrps changing coordinates in NPT simulations Justin Lemkul
[gmx-users] question about REMD Justin Lemkul
[gmx-users] energy minimization problem Justin Lemkul
[gmx-users] energy minimization problem Ming Tang
[gmx-users] energy minimization problem Justin Lemkul
[gmx-users] energy minimization problem Ming Tang
[gmx-users] energy minimization problem Ming Tang
[gmx-users] Carbon Nanotube `Y-Junctions' saeed poorasad
[gmx-users] Protein+ligand complex Kashif
[gmx-users] FW: Lincs all-bonds causing instability in otherwise stable system Cara Kreck
[gmx-users] Lincs all-bonds causing instability in otherwise stable system Cara Kreck
[gmx-users] CH3CN solvents breaking the periodic box Debashis Sahu
[gmx-users] gmx dipoles and gmx potential output files detail mahender singh
[gmx-users] CH3CN solvents breaking the periodic box Cara Kreck
[gmx-users] RMSD distribution calculation using g_cluster Aritra Bej
[gmx-users] Sanjay (REg. Grompp error CA ATOM NOT FOUND) sanjay choubey
[gmx-users] (no subject) Sivanandam M
[gmx-users] energy minimization problem Justin Lemkul
[gmx-users] Protein+ligand complex Justin Lemkul
[gmx-users] Sanjay (REg. Grompp error CA ATOM NOT FOUND) Justin Lemkul
[gmx-users] Why h_bond can not form 范聪
[gmx-users] energy minimization problem Ming Tang
[gmx-users] energy minimization problem Justin Lemkul
[gmx-users] question Golnaz Roudsari
[gmx-users] question Alex
[gmx-users] question abhijit Kayal
[gmx-users] gromacs.org_gmx-users Digest, Vol 133, Issue 87 Golnaz Roudsari
[gmx-users] gromacs.org_gmx-users Digest, Vol 133, Issue 87 Alex
[gmx-users] gromacs.org_gmx-users Digest, Vol 133, Issue 87 Alex
[gmx-users] question Alex
[gmx-users] Error 'Atomtype NTL not found' Ta-Chou 黃大周
[gmx-users] genion error sol not continuous James Lord
[gmx-users] genion error sol not continuous Justin Lemkul
[gmx-users] Error 'Atomtype NTL not found' Justin Lemkul
[gmx-users] genion error sol not continuous James Lord
[gmx-users] warnings in energy minimization James Lord
[gmx-users] (no subject) Amin Nowroozi
[gmx-users] energy minimization error James Lord
[gmx-users] position restraints Ming Tang
[gmx-users] energy minimization problem Ming Tang
[gmx-users] question Andrew Bostick
[gmx-users] question Andrew Bostick
[gmx-users] question Tsjerk Wassenaar
[gmx-users] question Andrew Bostick
[gmx-users] question Andrew Bostick
[gmx-users] question Tsjerk Wassenaar
[gmx-users] warnings in energy minimization Justin Lemkul
[gmx-users] energy minimization error Justin Lemkul
[gmx-users] position restraints Justin Lemkul
[gmx-users] energy minimization problem Justin Lemkul
[gmx-users] energy minimization error James Lord
[gmx-users] question Andrew Bostick
[gmx-users] RDF mah maz
[gmx-users] energy minimization error Justin Lemkul
[gmx-users] question Justin Lemkul
[gmx-users] RDF Justin Lemkul
[gmx-users] question Andrew Bostick
[gmx-users] Simulation of Carbon Nanotubes with bending deformities Jashimuddin Ashraf
[gmx-users] Giving an initial velocity to a group of atoms Jashimuddin Ashraf
[gmx-users] Giving an initial velocity to a group of atoms Mark Abraham
[gmx-users] no output for rmsd-dist.xvg in g_rms Rebeca García Fandiño
[gmx-users] freezegrps changing coordinates in NPT simulations niexuechuan
[gmx-users] warter freeze into ice when "cutoff-scheme=Verlet" and "coulombtype = cut-off " niexuechuan
[gmx-users] Carbon Nanotube `Y-Junctions' Alex
[gmx-users] Gromacs in UBUNTU Sanchaita Rajkhowa
[gmx-users] increasing simulation time via temperature rising nazli kashani javid
[gmx-users] RDF mah maz
[gmx-users] increasing simulation time via temperature rising Tsjerk Wassenaar
[gmx-users] Force field parameterization for PAMAM dendrimers faride badalkhani
[gmx-users] Gromacs in UBUNTU Mark Abraham
[gmx-users] warter freeze into ice when "cutoff-scheme=Verlet" and "coulombtype = cut-off " Mark Abraham
[gmx-users] energy minimization problem Ming Tang
[gmx-users] energy minimization problem Tsjerk Wassenaar
[gmx-users] energy minimization problem Ming Tang
[gmx-users] normal mode analysis and system size ... Michael Brunsteiner
[gmx-users] energy minimization problem Tsjerk Wassenaar
[gmx-users] question Mark Abraham
[gmx-users] increasing simulation time via temperature rising massimo sandal
[gmx-users] energy minimization problem Ming Tang
[gmx-users] energy minimization problem Ming Tang
[gmx-users] energy minimization problem Ming Tang
[gmx-users] Gromacs in UBUNTU Sanchaita Rajkhowa
[gmx-users] Force field parameterization for PAMAM dendrimers Chandan Choudhury
[gmx-users] energy minimization problem Ming Tang
[gmx-users] Gromacs in UBUNTU Mark Abraham
[gmx-users] position rstraints soumadwip ghosh
[gmx-users] Gromacs in UBUNTU Sanchaita Rajkhowa
[gmx-users] first residue in chains warning issue Ming Tang
[gmx-users] RDF Justin Lemkul
[gmx-users] first residue in chains warning issue Justin Lemkul
[gmx-users] position rstraints Justin Lemkul
[gmx-users] first residue in chains warning issue Ming Tang
[gmx-users] first residue in chains warning issue Justin Lemkul
[gmx-users] Gromacs in UBUNTU Mark Abraham
[gmx-users] Implementing an angle-dependent potential Wopke Hellinga
[gmx-users] position resrtraints soumadwip ghosh
[gmx-users] Gromacs in UBUNTU Sanchaita Rajkhowa
[gmx-users] Best way/utility to convert .xtc to .dcd shivangi nangia
[gmx-users] Gromacs in UBUNTU Mark Abraham
[gmx-users] Gromacs in UBUNTU Sanchaita Rajkhowa
[gmx-users] Gromacs in UBUNTU Mark Abraham
[gmx-users] mdp options for charmm27 force field in gromacs version 4.6.7 Christopher Neale
[gmx-users] question Andrew Bostick
[gmx-users] Protein-Ligand complex Implicit simulation sunita gupta
[gmx-users] question Mark Abraham
[gmx-users] Pulling a periodic molecule (for the third time) Alex
[gmx-users] position resrtraints Justin Lemkul
[gmx-users] mdp options for charmm27 force field in gromacs version 4.6.7 Justin Lemkul
[gmx-users] Protein-Ligand complex Implicit simulation Justin Lemkul
[gmx-users] mdp options for charmm27 force field in gromacs version 4.6.7 Christopher Neale
[gmx-users] Gromacs in UBUNTU Sanchaita Rajkhowa
[gmx-users] Gromacs Error manoj damale
[gmx-users] Gromacs Error Tsjerk Wassenaar
[gmx-users] RDF mah maz
[gmx-users] Gromacs Error Tsjerk Wassenaar
[gmx-users] mdp options for charmm27 force field in gromacs version 4.6.7 Piggot T.
[gmx-users] Query Priya Das
[gmx-users] Fwd: Re: Gromacs Error Tsjerk Wassenaar
[gmx-users] The octahedron problem Vy Phan
[gmx-users] The octahedron problem Tsjerk Wassenaar
[gmx-users] RDF Justin Lemkul
[gmx-users] mdp options for charmm27 force field in gromacs version 4.6.7 Justin Lemkul
[gmx-users] Query Justin Lemkul
[gmx-users] mdp options for charmm27 force field in gromacs version 4.6.7 Piggot T.
[gmx-users] The octahedron problem Barnett, James W
[gmx-users] query regarding itp file soumadwip ghosh
[gmx-users] mdp options for charmm27 force field in gromacs version 4.6.7 Mark Abraham
[gmx-users] mdp options for charmm27 force field in gromacs version 4.6.7 Mark Abraham
[gmx-users] query regarding itp file Mark Abraham
[gmx-users] mdp options for charmm27 force field in gromacs version 4.6.7 Christopher Neale
[gmx-users] Fwd: Bad performance in free energy calulations Julian Zachmann
[gmx-users] Problem control output for checkpoint file Vy Phan
[gmx-users] The octahedron problem Vy Phan
[gmx-users] Problem control output for checkpoint file Justin Lemkul
[gmx-users] Problem control output for checkpoint file Vy Phan
[gmx-users] Problem control output for checkpoint file Justin Lemkul
[gmx-users] The octahedron problem Tsjerk Wassenaar
[gmx-users] query regarding itp file soumadwip ghosh
[gmx-users] Problem control output for checkpoint file Mark Abraham
[gmx-users] query regarding itp file Justin Lemkul
[gmx-users] Fwd: Bad performance in free energy calulations Mark Abraham
[gmx-users] Problem control output for checkpoint file Vy Phan
[gmx-users] question Andrew Bostick
[gmx-users] question Justin Lemkul
[gmx-users] Fwd: Bad performance in free energy calulations Hannes Loeffler
[gmx-users] Fwd: Bad performance in free energy calulations Michael Shirts
[gmx-users] Fwd: Bad performance in free energy calulations Julian Zachmann
[gmx-users] Fwd: Bad performance in free energy calulations Michael Shirts
[gmx-users] Fwd: Bad performance in free energy calulations Hannes Loeffler
[gmx-users] Compiling GROMACS 5.0.5 on Fujitsu PRIMEHPC FX-10 Duy Tran Phuoc
[gmx-users] Fwd: Bad performance in free energy calulations Hannes Loeffler
[gmx-users] Fwd: Bad performance in free energy calulations Michael Shirts
[gmx-users] g_clustsize pratibha kapoor
[gmx-users] Fwd: Bad performance in free energy calulations Julian Zachmann
[gmx-users] Fwd: Bad performance in free energy calulations Hannes Loeffler
[gmx-users] Query Priya Das
[gmx-users] question Andrew Bostick
[gmx-users] Fwd: Bad performance in free energy calulations Justin Lemkul
[gmx-users] Query Justin Lemkul
[gmx-users] question Justin Lemkul
[gmx-users] Compiling GROMACS 5.0.5 on Fujitsu PRIMEHPC FX-10 Mark Abraham
[gmx-users] g_clustsize Mark Abraham
[gmx-users] Help_Warning1 Tammy
[gmx-users] SOL LJ and Coul energies Quentin Kaas
[gmx-users] Lincs all-bonds causing instability in otherwise stable system Cara Kreck
[gmx-users] water box moves during MD simulation Ming Tang
[gmx-users] question Andrew Bostick
[gmx-users] water box moves during MD simulation Mark Abraham
[gmx-users] water box moves during MD simulation Mark Abraham
[gmx-users] SOL LJ and Coul energies Mark Abraham
[gmx-users] water box moves during MD simulation Ming Tang
[gmx-users] water box moves during MD simulation Mark Abraham
[gmx-users] question Justin Lemkul
[gmx-users] Lincs all-bonds causing instability in otherwise stable system Mark Abraham
[gmx-users] Lincs all-bonds causing instability in otherwise stable system Mark Abraham
[gmx-users] gromacs.org_gmx-users Digest, Vol 133, Issue 107 sunita gupta
[gmx-users] Generate the water box Vy Phan
[gmx-users] Generate the water box 姚懿
[gmx-users] Generate the water box 姚懿
[gmx-users] pdb2gmx: intra-chain disulfide bond missing problem Zhang, Cheng
[gmx-users] Protein-Ligand complex Implicit simulation Justin Lemkul
[gmx-users] Generate the water box Justin Lemkul
[gmx-users] pdb2gmx: intra-chain disulfide bond missing problem Justin Lemkul
[gmx-users] Editconf error Jorge Dagnino
[gmx-users] Editconf error Justin Lemkul
[gmx-users] How to proceed with molecule.itp file Sotirios Dionysios I. Papadatos
[gmx-users] Lincs all-bonds causing instability in otherwise stable system Cara Kreck
[gmx-users] pdb2gmx: Can I change the margin 10% to a higher value in the specbond.dat ? Zhang, Cheng
[gmx-users] tpr file portability Satyabrata Das
[gmx-users] tpr file portability Mark Abraham
[gmx-users] pdb2gmx: Can I change the margin 10% to a higher value in the specbond.dat ? Tsjerk Wassenaar
[gmx-users] tpr file portability Satyabrata Das
[gmx-users] How to proceed with molecule.itp file Cara Kreck
[gmx-users] How to proceed with molecule.itp file Sotirios Dionysios I. Papadatos
[gmx-users] How to proceed with molecule.itp file Justin Lemkul
[gmx-users] About Tabulated Potentials zhangzhengc
[gmx-users] pdb2gmx: can we use a file to specify the protonation instead of using "-inter"? Zhang, Cheng
[gmx-users] links errors at 700 or 800 K Christopher Neale
[gmx-users] pdb2gmx: can we use a file to specify the protonation instead of using "-inter"? Christopher Neale
[gmx-users] build nuance in gmx5 (avoiding "file INSTALL cannot find gmx") Christopher Neale
[gmx-users] build nuance in gmx5 (avoiding "file INSTALL cannot find gmx") Szilárd Páll
[gmx-users] build nuance in gmx5 (avoiding "file INSTALL cannot find gmx") Szilárd Páll
[gmx-users] build nuance in gmx5 (avoiding "file INSTALL cannot find gmx") Christopher Neale
[gmx-users] Segmentation fault (core dumped) version 4.6.* Carlos Navarro Retamal
[gmx-users] Segmentation fault (core dumped) version 4.6.* Christopher Neale
[gmx-users] Segmentation fault (core dumped) version 4.6.* Carlos Navarro Retamal
[gmx-users] Segmentation fault (core dumped) version 4.6.* Justin Lemkul
[gmx-users] links errors at 700 or 800 K Justin Lemkul
[gmx-users] About Tabulated Potentials Justin Lemkul
[gmx-users] .gro error Poncho Arvayo Zatarain
[gmx-users] .gro error Justin Lemkul
[gmx-users] Reading double-precision trr file using xdrfile James
[gmx-users] Version 100 with version 83 program Poncho Arvayo Zatarain
[gmx-users] Version 100 with version 83 program Poncho Arvayo Zatarain
[gmx-users] Version 100 with version 83 program Poncho Arvayo Zatarain
[gmx-users] Fatal error tpx file Poncho Arvayo Zatarain
[gmx-users] Re generate a tpr file Poncho Arvayo Zatarain
[gmx-users] build nuance in gmx5 (avoiding "file INSTALL cannot find gmx") Szilárd Páll
[gmx-users] About Tabulated Potentials Zhengcai Zhang
[gmx-users] Ligand covalently bound to protein: Best practice Ebert Maximilian
[gmx-users] Version 100 with version 83 program Justin Lemkul
[gmx-users] Ligand covalently bound to protein: Best practice Justin Lemkul
[gmx-users] About Tabulated Potentials Justin Lemkul
[gmx-users] Ligand covalently bound to protein: Best practice Ebert Maximilian
[gmx-users] Ligand covalently bound to protein: Best practice Justin Lemkul
[gmx-users] PMF calculation with constraint distance leila salimi
[gmx-users] PMF calculation with constraint distance Justin Lemkul
[gmx-users] PMF calculation with constraint distance leila salimi
[gmx-users] Generate the water box Vy Phan
[gmx-users] H-bonding soumadwip ghosh
[gmx-users] first residue in chains warning issue Ming Tang
[gmx-users] How can i install DSSP for gromacs on centos6? Homa rooz
[gmx-users] water box moves during MD simulation Ming Tang
[gmx-users] LINSC WARNING Vy Phan
[gmx-users] How to connect different parts of a polymer? faride badalkhani
[gmx-users] Pull code Ming Tang
[gmx-users] water box moves during MD simulation Mark Abraham
[gmx-users] LINSC WARNING Mark Abraham
[gmx-users] How to connect different parts of a polymer? Mark Abraham
[gmx-users] How to connect different parts of a polymer? Mark Abraham
[gmx-users] How can i install DSSP for gromacs on centos6? Mark Abraham
[gmx-users] build nuance in gmx5 (avoiding "file INSTALL cannot find gmx") Mark Abraham
[gmx-users] Lincs all-bonds causing instability in otherwise stable system Mark Abraham
[gmx-users] distance constrain of two groups Ming Tang
[gmx-users] Generate the water box Barnett, James W
[gmx-users] do_dssp MUSYOKA THOMMAS
[gmx-users] do_dssp Mark Abraham
[gmx-users] H-bond query soumadwip ghosh
[gmx-users] LINSC WARNING Vy Phan
[gmx-users] do_dssp MUSYOKA THOMMAS
[gmx-users] 4 Titan X or 2? Albert
[gmx-users] LINSC WARNING Ahmet Yıldırım
[gmx-users] LINSC WARNING Albert
[gmx-users] 4 Titan X or 2? Kutzner, Carsten
[gmx-users] 4 Titan X or 2? Albert
[gmx-users] LINSC WARNING Mark Abraham
[gmx-users] 4 Titan X or 2? Kutzner, Carsten
[gmx-users] LINSC WARNING Ahmet Yıldırım
[gmx-users] conserved energy Ahmet Yıldırım
[gmx-users] Editconf error Jorge Dagnino
[gmx-users] Editconf error Barnett, James W
[gmx-users] Editconf error Jorge Dagnino
[gmx-users] Editconf error Justin Lemkul
[gmx-users] conserved energy Justin Lemkul
[gmx-users] LINSC WARNING Justin Lemkul
[gmx-users] H-bond query Justin Lemkul
[gmx-users] Pull code Justin Lemkul
[gmx-users] first residue in chains warning issue Justin Lemkul
[gmx-users] PMF calculation with constraint distance Justin Lemkul
[gmx-users] Editconf error Jorge Dagnino
[gmx-users] Editconf error Justin Lemkul
[gmx-users] conserved energy lloyd riggs
[gmx-users] first residue in chains warning issue Ming Tang
[gmx-users] Tabulated potentials 张正财
[gmx-users] Tabulated potentials Mark Abraham
[gmx-users] Tabulated potentials Mark Abraham
[gmx-users] non-glycosilated protein simulation Homa rooz
[gmx-users] Run NVT equilibrium Vy Phan
[gmx-users] Run NVT equilibrium Justin Lemkul
[gmx-users] non-glycosilated protein simulation Justin Lemkul
[gmx-users] first residue in chains warning issue Justin Lemkul
[gmx-users] 1-4 interactions in a small molecule are missing Lee-Ping Wang
[gmx-users] 1-4 interactions in a small molecule are missing Mark Abraham
[gmx-users] 1-4 interactions in a small molecule are missing Lee-Ping Wang
[gmx-users] 1-4 interactions in a small molecule are missing Mark Abraham
[gmx-users] 1-4 interactions in a small molecule are missing Lee-Ping Wang
[gmx-users] 1-4 interactions in a small molecule are missing Bogdan Costescu
[gmx-users] 1-4 interactions in a small molecule are missing Lee-Ping Wang
[gmx-users] Bin size for Umbrella Sampling Analysis Kevin C Chan
[gmx-users] (no subject) Kevin C Chan
[gmx-users] High density Vy Phan
[gmx-users] High density Justin Lemkul
[gmx-users] Run NVT equilibrium Vy Phan
[gmx-users] how to assign options of the same type? Zhang, Cheng
[gmx-users] how to assign options of the same type? Justin Lemkul
[gmx-users] how to assign options of the same type? Barnett, James W
[gmx-users] Can I ask how to extend my simulations? Zhang, Cheng
[gmx-users] Can I ask how to extend my simulations? Justin Lemkul
[gmx-users] Doubt about correct system preparation sequence when protonation state calculation and ligand presence are involved Gustavo Avelar Molina
[gmx-users] End to end fixing Seera Suryanarayana
[gmx-users] on g_covar to produce average structure Brett
[gmx-users] force output from gromacs Isabel Constantine
[gmx-users] on the command gmx distance Brett
[gmx-users] RE：Re: Tabulated potentials 张正财
[gmx-users] RE：Re: Tabulated potentials 张正财
[gmx-users] different Cv and Cp in liquid phase Faezeh Pousaneh
[gmx-users] Different Cv and Cp Faezeh Pousaneh
[gmx-users] gromacs.org_gmx-users Digest, Vol 133, Issue 146 ha.roozbahany
[gmx-users] tpr file portability Alexey Shvetsov
[gmx-users] tpr file portability Victor Rosas Garcia
[gmx-users] Different Cv and Cp André Farias de Moura
[gmx-users] tpr file portability Mark Abraham
[gmx-users] Fwd: Different Cv and Cp Faezeh Pousaneh
[gmx-users] detailed force output from gromacs Isabel Constantine
[gmx-users] Can we convert one job into many serial jobs? Zhang, Cheng
[gmx-users] Different Cv and Cp Michael Shirts
[gmx-users] Different Cv and Cp Michael Shirts
[gmx-users] g_clustsize pratibha kapoor
[gmx-users] Different Cv and Cp Faezeh Pousaneh
[gmx-users] detailed force output from gromacs Mark Abraham
[gmx-users] Error using grompp - atomtype not found Sotirios Dionysios I. Papadatos
[gmx-users] Different Cv and Cp Faezeh Pousaneh
[gmx-users] Editconf error Jorge Dagnino
[gmx-users] g_clustsize Mark Abraham
[gmx-users] Can we convert one job into many serial jobs? Mark Abraham
[gmx-users] Doubt about correct system preparation sequence when protonation state calculation and ligand presence are involved Justin Lemkul
[gmx-users] on g_covar to produce average structure Justin Lemkul
[gmx-users] on the command gmx distance Justin Lemkul
[gmx-users] Error using grompp - atomtype not found Justin Lemkul
[gmx-users] Renaming of the chains in time of simulation (like ABC...to X) Ambarnil Ghosh
[gmx-users] g_clustsize pratibha kapoor
[gmx-users] Tabulated potentials Mark Abraham
[gmx-users] short-range eletrostatic energy of every aminoacid Diogo Martins de Sá
[gmx-users] End to end fixing Mark Abraham
[gmx-users] Can we convert one job into many serial jobs? Christopher Neale
[gmx-users] g_clustsize Mark Abraham
[gmx-users] Renaming of the chains in time of simulation (like ABC...to X) Mark Abraham
[gmx-users] CH3CN solvents breaking the periodic box Debashis Sahu
[gmx-users] short-range eletrostatic energy of every aminoacid Diogo Martins de Sá
[gmx-users] short-range eletrostatic energy of every aminoacid Ullmann, Thomas
[gmx-users] Trojan version of putty software Christopher Neale
[gmx-users] Problem with xpm2ps Agnivo Gosai
[gmx-users] CH3CN solvents breaking the periodic box Justin Lemkul
[gmx-users] Problem with xpm2ps Justin Lemkul
[gmx-users] Renaming of the chains in time of simulation (like ABC...to X) Ambarnil Ghosh
[gmx-users] on the command gmx distance Teemu Murtola
[gmx-users] #include section for a .top file soumadwip ghosh
[gmx-users] #include section in a .top file soumadwip ghosh
[gmx-users] Renaming of the chains in time of simulation (like ABC...to X) Tsjerk Wassenaar
[gmx-users] Error using grompp - atomtype not found Sotirios Dionysios I. Papadatos
[gmx-users] Different Cv and Cp Faezeh Pousaneh
[gmx-users] CHARMM Terminal Patches Felipe Merino
[gmx-users] restraint one part of protein Vy Phan
[gmx-users] CHARMM Terminal Patches Justin Lemkul
[gmx-users] Error using grompp - atomtype not found Justin Lemkul
[gmx-users] #include section in a .top file Justin Lemkul
[gmx-users] restraint one part of protein Justin Lemkul
[gmx-users] Variation of distance between 2 CA atoms with time Biplab Ghosh
[gmx-users] #include section in a .top file soumadwip ghosh
[gmx-users] #include section in a .top file soumadwip ghosh
[gmx-users] Different Cv and Cp Michael Shirts
[gmx-users] Different Cv and Cp Michael Shirts
[gmx-users] Simulation of Ethanol mohsen shahlaei
[gmx-users] Simulation of Ethanol André Farias de Moura
[gmx-users] Simulation of Ethanol soumadwip ghosh
[gmx-users] restraint one part of protein Vy Phan
[gmx-users] Simulation of Ethanol Oliver Stueker
[gmx-users] trjconv command not found Poncho Arvayo Zatarain
[gmx-users] Index file Giannis Gl
[gmx-users] Variation of distance between 2 CA atoms with time Justin Lemkul
[gmx-users] #include section in a .top file Justin Lemkul
[gmx-users] trjconv command not found Justin Lemkul
[gmx-users] Index file Justin Lemkul
[gmx-users] Molecule specific explosion Eric Smoll
[gmx-users] Molecule specific explosion Justin Lemkul
[gmx-users] gromacs.org_gmx-users Digest, Vol 133, Issue 165 Biplab Ghosh
[gmx-users] Bin size for umbrella sampling analysis Kevin C Chan
[gmx-users] Is it reasonable to get a bad Ramachandran plot after MD? Kevin C Chan
[gmx-users] Is it reasonable to get a bad Ramachandran plot after MD? Tsjerk Wassenaar
[gmx-users] Coul-SR: positive value for interating group Raj D
[gmx-users] Coul-SR: positive value for interating group André Farias de Moura
[gmx-users] Coul-SR: positive value for interating group Mark Abraham
[gmx-users] Building topologies manually Vy Phan
[gmx-users] Coul-SR: positive value for interating group Raj D
[gmx-users] make_ndx question Giannis Gl
[gmx-users] Coul-SR: positive value for interating group André Farias de Moura
[gmx-users] Sigma and Epsilon values for nonbonded interactions with Fe in 2Fe2S cluster Jan Riehm
[gmx-users] Coul-SR: positive value for interating group Raj D
[gmx-users] Sigma and Epsilon values for nonbonded interactions with Fe in 2Fe2S cluster Raj D
[gmx-users] Water organic solvents mixtures: Which force field to use and best practice to derive parameters Ebert Maximilian
[gmx-users] make_ndx question Christopher Neale
[gmx-users] gromos53a6_lipid.ff/forcefield.itp not found Poncho Arvayo Zatarain
[gmx-users] gromos53a6_lipid.ff/forcefield.itp not found Poncho Arvayo Zatarain
[gmx-users] Water organic solvents mixtures: Which force field to use and best practice to derive parameters Ebert Maximilian
[gmx-users] g_rdf normalization (-xy option).. Alberto Sergio Garay
[gmx-users] Coul-SR: positive value for interating group Mark Abraham
[gmx-users] Variation of distance between 2 CA atoms with time Justin Lemkul
[gmx-users] Building topologies manually Justin Lemkul
[gmx-users] iodine non-bonded parameters for charmm36 force field Yunlong Liu
[gmx-users] Sigma and Epsilon values for nonbonded interactions with Fe in 2Fe2S cluster Justin Lemkul
[gmx-users] gromos53a6_lipid.ff/forcefield.itp not found Justin Lemkul
[gmx-users] iodine non-bonded parameters for charmm36 force field Justin Lemkul
[gmx-users] iodine non-bonded parameters for charmm36 force field Justin Lemkul
[gmx-users] Water organic solvents mixtures: Which force field to use and best practice to derive parameters Ebert Maximilian
[gmx-users] Water organic solvents mixtures: Which force field to use and best practice to derive parameters Justin Lemkul
[gmx-users] Water organic solvents mixtures: Which force field to use and best practice to derive parameters Mohd Farid Ismail
[gmx-users] Building topologies manually Vy Phan
[gmx-users] Making disulfide bonds between protein and glutathion (GSH) Vy Phan
[gmx-users] Topology for Ligand from Prodrg server and force field 54a7 for protein Vy Phan
[gmx-users] Coul-SR: positive value for interating group Raj D
[gmx-users] Water organic solvents mixtures: Which force field to use and best practice to derive parameters Kalev Takkis
[gmx-users] trjcat issue Giannis Gl
[gmx-users] [ pairs_nb ] directive problems João Martins
[gmx-users] Water organic solvents mixtures: Which force field to use and best practice to derive parameters Diana Lousa
[gmx-users] persistence length of triple helix Ming Tang
[gmx-users] Building topologies manually Justin Lemkul
[gmx-users] Making disulfide bonds between protein and glutathion (GSH) Justin Lemkul
[gmx-users] Topology for Ligand from Prodrg server and force field 54a7 for protein Justin Lemkul
[gmx-users] trjcat issue Justin Lemkul
[gmx-users] Water organic solvents mixtures: Which force field to use and best practice to derive parameters Ebert Maximilian
[gmx-users] [ pairs_nb ] directive problems Mark Abraham
[gmx-users] User directive for non-bonded interactions Peter Kroon
[gmx-users] Regarding difference in SASA values using GMX versions 5.X and 4.X bipin singh
[gmx-users] Regarding difference in SASA values using GMX versions 5.X and 4.X Mark Abraham
[gmx-users] 4 Titan X or 2? Szilárd Páll
[gmx-users] iodine non-bonded parameters for charmm36 force field Yunlong Liu
[gmx-users] Regarding difference in SASA values using GMX versions 5.X and 4.X bipin singh
[gmx-users] Iodide ion LJ parameters Yunlong Liu
[gmx-users] (no subject) Szilárd Páll
[gmx-users] iodine non-bonded parameters for charmm36 force field Justin Lemkul
[gmx-users] (no subject) HongTham
[gmx-users] number of Nodes after extension Faezeh Pousaneh
[gmx-users] number of Nodes after extension Mark Abraham
[gmx-users] number of Nodes after extension Mark Abraham
[gmx-users] number of Nodes after extension Faezeh Pousaneh
[gmx-users] [ pairs_nb ] directive problems João Martins
[gmx-users] PDB files soumadwip ghosh
[gmx-users] [ pairs_nb ] directive problems Mark Abraham
[gmx-users] [ pairs_nb ] directive problems João Martins
[gmx-users] User directive for non-bonded interactions João Martins
[gmx-users] User directive for non-bonded interactions Peter Kroon
[gmx-users] User directive for non-bonded interactions Justin Lemkul
[gmx-users] PDB files Justin Lemkul
[gmx-users] User directive for non-bonded interactions Peter Kroon
[gmx-users] Rule for atom names in GROMACS Ebert Maximilian
[gmx-users] Rule for atom names in GROMACS Justin Lemkul
[gmx-users] Simulation at Different pH's xy21hb
[gmx-users] check point file Atila Petrosian
[gmx-users] User directive for non-bonded interactions Barnett, James W
[gmx-users] User directive for non-bonded interactions Mark Abraham
[gmx-users] check point file Mark Abraham
[gmx-users] rtp file shahab shariati
[gmx-users] rtp file Justin Lemkul
[gmx-users] Simulation at Different pH's Justin Lemkul
[gmx-users] edr file Andrew Bostick
[gmx-users] edr file Justin Lemkul
[gmx-users] edr file Andrew Bostick
[gmx-users] edr file Mark Abraham
[gmx-users] Water organic solvents mixtures: Which force field to use and best practice to derive parameters Ebert Maximilian
[gmx-users] Should I fix my drugs during membrane penetration simulation? yoochan
[gmx-users] Making disulfide bonds between protein and glutathion (GSH) Vy Phan
[gmx-users] Water organic solvents mixtures: Which force field to use and best practice to derive parameters Alan
[gmx-users] Cyclohexane simulation problem mohsen shahlaei
[gmx-users] regarding pdb2gmx soumadwip ghosh
[gmx-users] regarding pdb2gmx Justin Lemkul
[gmx-users] Cyclohexane simulation problem Justin Lemkul
[gmx-users] Should I fix my drugs during membrane penetration simulation? Justin Lemkul
[gmx-users] regarding pdb2gmx soumadwip ghosh
[gmx-users] regarding pdb2gmx Justin Lemkul
[gmx-users] Cyclohexane simulation problem Justin Lemkul
[gmx-users] Checksum wrong Ahmet Yıldırım
[gmx-users] Cyclohexane simulation problem mohsen shahlaei
[gmx-users] regarding pdb2gmx soumadwip ghosh
[gmx-users] regarding pdb2gmx Justin Lemkul
[gmx-users] Checksum wrong Ahmet Yıldırım
[gmx-users] Cyclohexane simulation problem Justin Lemkul
[gmx-users] Adding a substrate into protein-lipid bilayer system MPI

Last message date: Sun May 31 22:17:11 CEST 2015
Archived on: Sun May 31 22:17:12 CEST 2015

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