October 2017 Archives by date

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Starting: Sun Oct 1 17:38:18 CEST 2017
Ending: Tue Oct 31 20:57:00 CET 2017
Messages: 494

[gmx-users] Request to post to gromacs forun Snijesh VP
[gmx-users] Request to post to gromacs forun David van der Spoel
[gmx-users] peptide ligand-protein complex topology ‪farial tavakoli‬ ‪
[gmx-users] Question regarding nrexcl and gen-pairs for angle terms with incomplete bonds (ClayFF) Thomas Underwood
[gmx-users] RMSD value Fitsiou, Eleni
[gmx-users] C++ xtc interface Adriaan Riet
[gmx-users] Question regarding nrexcl and gen-pairs for angle terms with incomplete bonds (ClayFF) Thompson, Matthew White
[gmx-users] lower-end GPUs Alex
[gmx-users] Question regarding nrexcl and gen-pairs for angle terms with incomplete bonds (ClayFF) Thomas Underwood
[gmx-users] grompp very slow generating .tpr when excluded bonded neighbours is large Dallas Warren
[gmx-users] lower-end GPUs Nikhil Maroli
[gmx-users] peptide ligand ‪farial tavakoli‬ ‪
[gmx-users] lower-end GPUs Szilárd Páll
[gmx-users] grompp very slow generating .tpr when excluded bonded neighbours is large Justin Lemkul
[gmx-users] peptide ligand Justin Lemkul
[gmx-users] peptide ligand Justin Lemkul
[gmx-users] Charges and Antechamber Sergio Manzetti
[gmx-users] Charges and Antechamber João Henriques
[gmx-users] Charges and Antechamber Sergio Manzetti
[gmx-users] Charges and Antechamber João Henriques
[gmx-users] Charges and Antechamber Sergio Manzetti
[gmx-users] Charges and Antechamber João Henriques
[gmx-users] Charges and Antechamber ABEL Stephane
[gmx-users] peptide ligand farial tavakoli
[gmx-users] grompp very slow generating .tpr when excluded bonded neighbours is large Mark Abraham
[gmx-users] Charges and Antechamber João Henriques
[gmx-users] checking simulation progress Bukunmi Akinwunmi
[gmx-users] peptide ligand Justin Lemkul
[gmx-users] checking simulation progress Justin Lemkul
[gmx-users] checking simulation progress Tasneem Kausar
[gmx-users] gromacs.org_gmx-users Digest, Vol 162, Issue 7 zaved at tezu.ernet.in
[gmx-users] peptide ligand farial tavakoli
[gmx-users] peptide ligand Justin Lemkul
[gmx-users] Tutorial Sergio Manzetti
[gmx-users] peptide ligand farial tavakoli
[gmx-users] peptide ligand farial tavakoli
[gmx-users] gromacs.org_gmx-users Digest, Vol 162, Issue 9 ABEL Stephane
[gmx-users] lower-end GPUs Alex
[gmx-users] C++ xtc interface David van der Spoel
[gmx-users] checking simulation time Bukunmi Akinwunmi
[gmx-users] Topolgen and topolbuild Sergio Manzetti
[gmx-users] force field for acetylated protein pdb file Raag Saluja
[gmx-users] Topolgen and topolbuild ABEL Stephane
[gmx-users] Topolgen and topolbuild Sergio Manzetti
[gmx-users] Topolgen and topolbuild Sergio Manzetti
[gmx-users] Generate GROMACS topology Sergio Manzetti
[gmx-users] continue simulation from intermediate frame instead of last frame tarak karmakar
[gmx-users] Topolgen and topolbuild Sergio Manzetti
[gmx-users] Topolgen and topolbuild Sergio Manzetti
[gmx-users] Topolgen and topolbuild Justin Lemkul
[gmx-users] Topolgen and topolbuild ABEL Stephane
[gmx-users] Topolgen and topolbuild Sergio Manzetti
[gmx-users] ERROR in cgenff_charmm2gmx.py Sergio Manzetti
[gmx-users] CR atom name CHARMM27 ff Sergio Manzetti
[gmx-users] peptide ligand Justin Lemkul
[gmx-users] peptide ligand Justin Lemkul
[gmx-users] checking simulation time Justin Lemkul
[gmx-users] continue simulation from intermediate frame instead of last frame Justin Lemkul
[gmx-users] ERROR in cgenff_charmm2gmx.py Justin Lemkul
[gmx-users] CR atom name CHARMM27 ff Justin Lemkul
[gmx-users] ERROR in cgenff_charmm2gmx.py Sergio Manzetti
[gmx-users] peptide ligand ‪farial tavakoli‬ ‪
[gmx-users] CHARMM2GMX Sergio Manzetti
[gmx-users] CHARMM2GMX Justin Lemkul
[gmx-users] continue simulation from intermediate frame instead of last frame tarak karmakar
[gmx-users] continue simulation from intermediate frame instead of last frame Justin Lemkul
[gmx-users] continue simulation from intermediate frame instead of last frame tarak karmakar
[gmx-users] continue simulation from intermediate frame instead of last frame Myunggi Yi
[gmx-users] continue simulation from intermediate frame instead of last frame Peter Kroon
[gmx-users] gmx gpu error gmx: error libnvidia-ml.so.1 Syed Azeem
[gmx-users] Constant Pressure just in z axis Iman Ahmadabadi
[gmx-users] continue simulation from intermediate frame instead of last frame Myunggi Yi
[gmx-users] continue simulation from intermediate frame instead of last frame Myunggi Yi
[gmx-users] continue simulation from intermediate frame instead of last frame Mark Abraham
[gmx-users] WG: Adding TPO and SEP to amber99sb-ildn.ff - question to aminoacids.hdb entry and "[impropers]" entry in aminoacids.rtp Robert König
[gmx-users] Adding TPO and SEP to amber99sb-ildn.ff - question to aminoacids.hdb entry and "[impropers]" entry in aminoacids.rtp Robert König
[gmx-users] problem of GB simulation Albert
[gmx-users] grompp very slow generating .tpr when excluded bonded neighbours is large Dallas Warren
[gmx-users] Regarding wired RDF of TMAO and Aminoacid Dilip H N
[gmx-users] How to recover a corrupted .edr file Christopher Neale
[gmx-users] Constant Pressure just in z axis Christopher Neale
[gmx-users] Regarding wired RDF of TMAO and Aminoacid Christopher Neale
[gmx-users] Constant Pressure just in z axis Iman Ahmadabadi
[gmx-users] peptide ligand ‪farial tavakoli‬ ‪
[gmx-users] How to recover a corrupted .edr file Peter Kroon
[gmx-users] Invallid order of atomtypes Sergio Manzetti
[gmx-users] problem of GB simulation Vytautas Rakeviius
[gmx-users] Walls and PME Wheeler S.R.
[gmx-users] Invallid order of atomtypes Mark Abraham
[gmx-users] Tabulated electrostatics not giving expected interactions Kimberly Bowal
[gmx-users] How to recover a corrupted .edr file Mark Abraham
[gmx-users] legend in the pulling file (gmx 5.1.4) ABEL Stephane
[gmx-users] Constant Pressure just in z axis Christopher Neale
[gmx-users] How to recover a corrupted .edr file Christopher Neale
[gmx-users] How to recover a corrupted .edr file Christopher Neale
[gmx-users] MD simulation error : rRNA simulaion Hemant Arya
[gmx-users] Simulation in NPgT ensemble Own 12121325
[gmx-users] MD simulation error : rRNA simulaion Tasneem Kausar
[gmx-users] MD simulation error : rRNA simulaion Tasneem Kausar
[gmx-users] Regarding wired RDF of TMAO and Aminoacid Dilip H N
[gmx-users] Regarding wired RDF of TMAO and Aminoacid Christopher Neale
[gmx-users] Regarding wired RDF of TMAO and Aminoacid Dilip H N
[gmx-users] Fwd: Related to PCA ISHRAT JAHAN
[gmx-users] CLASS II force fields dimitris.g.mintis
[gmx-users] CLASS II force fields Smith, Micholas D.
[gmx-users] CLASS II force fields Smith, Micholas D.
[gmx-users] Regarding wired RDF of TMAO and Aminoacid Christopher Neale
[gmx-users] Regarding wired RDF of TMAO and Aminoacid Dilip H N
[gmx-users] protein ligand faraway from one another Fakhar Alam
[gmx-users] Fwd: Related to PCA Nikhil Maroli
[gmx-users] protein ligand faraway from one another Justin Lemkul
[gmx-users] peptide ligand Justin Lemkul
[gmx-users] Adding TPO and SEP to amber99sb-ildn.ff - question to aminoacids.hdb entry and "[impropers]" entry in aminoacids.rtp Justin Lemkul
[gmx-users] protein ligand faraway from one another Fakhar Alam
[gmx-users] protein ligand faraway from one another Justin Lemkul
[gmx-users] Fwd: Related to PCA João Henriques
[gmx-users] No performance increase with single vs multiple nodes Matthew W Hanley
[gmx-users] Switching off electorstaic atanu das
[gmx-users] Switching off electorstaic David van der Spoel
[gmx-users] Equilibration using position restraints in NPT Neha Gandhi
[gmx-users] Regarding charges for atoms in a molecule Dilip H N
[gmx-users] Regarding charges for atoms in a molecule Justin Lemkul
[gmx-users] Equilibration using position restraints in NPT Mark Abraham
[gmx-users] Equilibration using position restraints in NPT Mark Abraham
[gmx-users] Equilibration using position restraints in NPT Neha Gandhi
[gmx-users] Equilibration using position restraints in NPT Alex
[gmx-users] Equilibration using position restraints in NPT Alex
[gmx-users] How to perform simulation of carbon nanotube in GROMACS in NPT ensemble? Ming Tang
[gmx-users] How to perform simulation of carbon nanotube in GROMACS in NPT ensemble? Alex
[gmx-users] Equilibration using position restraints in NPT Mark Abraham
[gmx-users] No performance increase with single vs multiple nodes Mark Abraham
[gmx-users] problems with difference in the COM distances in US sampling ABEL Stephane
[gmx-users] not specific molecule or atom Faezeh Pousaneh
[gmx-users] shift the LJ potential Faezeh Pousaneh
[gmx-users] shift the LJ potential Mark Abraham
[gmx-users] shift the LJ potential Mark Abraham
[gmx-users] Aggregation or phase separation gozde ergin
[gmx-users] Local Coordinates with DomDec Bradley Treece
[gmx-users] shift the LJ potential Faezeh Pousaneh
[gmx-users] Minimization Problem Ednilsom Orestes
[gmx-users] Minimization Problem Ednilsom Orestes
[gmx-users] Adding TPO and SEP to amber99sb-ildn.ff - question to aminoacids.hdb entry and "[impropers]" entry in aminoacids.rtp Robert König
[gmx-users] Adding a Mg2+ Dummy model to GROMACS AMBERff03 Robert König
[gmx-users] Minimization Problem Dallas Warren
[gmx-users] Aggregation or phase separation Dallas Warren
[gmx-users] gmx hbond- log file Shadfar, Shamim
[gmx-users] Regarding density calculation Dilip H N
[gmx-users] Fwd: shift the LJ potential Faezeh Pousaneh
[gmx-users] shift the LJ potential Mark Abraham
[gmx-users] Aggregation or phase separation gozde ergin
[gmx-users] Regarding density calculation Mark Abraham
[gmx-users] problem about installing the latest version of MOPAC minky son
[gmx-users] problem about installing the latest version of MOPAC minky son
[gmx-users] Fwd: shift the LJ potential Wes Barnett
[gmx-users] Aggregation or phase separation Dallas Warren
[gmx-users] Regarding density calculation Dallas Warren
[gmx-users] editing topology to have extra lennard-jones interactions Amanda Parker
[gmx-users] problem about installing the latest version of, MOPAC Timofey Tyugashev
[gmx-users] Switching off electorstaic atanu das
[gmx-users] dihedral angle barrier height atanu das
[gmx-users] Topology file (type A type B format) for free energy calculation of bond breaking deepak bapat
[gmx-users] Fwd: shift the LJ potential Faezeh Pousaneh
[gmx-users] Fwd: shift the LJ potential Wes Barnett
[gmx-users] Fwd: shift the LJ potential Faezeh Pousaneh
[gmx-users] Fwd: shift the LJ potential Mark Abraham
[gmx-users] Fwd: shift the LJ potential Faezeh Pousaneh
[gmx-users] Potassium channel EM Segmentation fault Du, Yu
[gmx-users] Fw: Potassium channel EM Segmentation fault Du, Yu
[gmx-users] Fw: Potassium channel EM Segmentation fault Mark Abraham
[gmx-users] Fw: Potassium channel EM Segmentation fault Mark Abraham
[gmx-users] Fw: Potassium channel EM Segmentation fault Du, Yu
[gmx-users] dssp plot marzieh dehghan
[gmx-users] problem about installing the latest version of MOPAC minky son
[gmx-users] Generating a Log file from gmx hbond (5.1.4) Ali A Razzak
[gmx-users] Potassium channel EM Segmentation fault Vytautas Rakeviius
[gmx-users] Duplicate lipid bilayer, simulate protein and remove extra lipid bilayer Du, Yu
[gmx-users] Regarding beta-alanine amino acid molecule in charmm 36 FF Dilip H N
[gmx-users] problem about installing the latest version of MOPAC (minky son) Groenhof, Gerrit
[gmx-users] Using umbrella sampling for more than one molecule in the Bilayer atb files
[gmx-users] gmx trjconv to produce tng produces segfault Peter Kroon
[gmx-users] gmx trjconv to produce tng produces segfault Mark Abraham
[gmx-users] Duplicate lipid bilayer, simulate protein and remove extra lipid bilayer Mark Abraham
[gmx-users] Duplicate lipid bilayer, simulate protein and remove extra lipid bilayer Mark Abraham
[gmx-users] gmx trjconv to produce tng produces segfault Peter Kroon
[gmx-users] Fwd: Simulation of surfactant and water composition Amali Guruge
[gmx-users] On the choosing of tau_t for SD integrator Own 12121325
[gmx-users] On the choosing of tau_t for SD integrator Own 12121325
[gmx-users] How to extend the protein simulation in Gromacs from 1 ns to 150 ns? Rahma Dahmani
[gmx-users] How to extend the protein simulation in Gromacs from 1 ns to 150 ns? R C Dash
[gmx-users] Fwd: Simulation of surfactant and water composition R C Dash
[gmx-users] Regarding beta-alanine amino acid molecule in charmm 36 FF Justin Lemkul
[gmx-users] Local Coordinates with DomDec Justin Lemkul
[gmx-users] Regarding beta-alanine amino acid molecule in charmm 36 FF R C Dash
[gmx-users] positive or negative E-z? Albert
[gmx-users] Bug?! Lost particles while sorting Mark Abraham
[gmx-users] Bug?! Lost particles while sorting Mark Abraham
[gmx-users] Walls and center of mass motion Anders Støttrup Larsen
[gmx-users] How to turn of setting of OpenMP threads in Gromacs 5.0.7 Hoa Trinh
[gmx-users] Constraint the COM distance during Umbrella Sampling Giuseppe Léonardo Licari
[gmx-users] How to turn of setting of OpenMP threads in Gromacs 5.0.7 Quyen V. Vu
[gmx-users] Slow gmx tools Morten
[gmx-users] How to turn of setting of OpenMP threads in Gromacs 5.0.7 Hoa Trinh
[gmx-users] A debugger to detect the reason of segmentation fault of Gromacs Hoa Trinh
[gmx-users] How to turn of setting of OpenMP threads in Gromacs 5.0.7 Mark Abraham
[gmx-users] Slow gmx tools Mark Abraham
[gmx-users] A debugger to detect the reason of segmentation fault of Gromacs Mark Abraham
[gmx-users] A debugger to detect the reason of segmentation fault of Gromacs Hoa Trinh
[gmx-users] Regarding Residue in chain has different type (Other) from starting residue Dilip H N
[gmx-users] Two questions about PME-User in coulombtype Du, Yu
[gmx-users] Running no periodic boundary condition simulation in GROMACS sanjeet kumar singh ch16d012
[gmx-users] Running no periodic boundary condition simulation in GROMACS Mark Abraham
[gmx-users] Running no periodic boundary condition simulation in GROMACS Mark Abraham
[gmx-users] Regarding Residue in chain has different type (Other) from starting residue Justin Lemkul
[gmx-users] grompp error Amali Guruge
[gmx-users] Regarding Residue in chain has different type (Other) from starting residue Dilip H N
[gmx-users] Energy minimization issue Khadija Amine
[gmx-users] new i9 processor Harry Mark Greenblatt
[gmx-users] Walls and center of mass motion Anders Støttrup Larsen
[gmx-users] new i9 processor Mark Abraham
[gmx-users] new i9 processor Bernhard Reuter
[gmx-users] new i9 processor Bernhard Reuter
[gmx-users] Water tracking along simulation Yasser Almeida Hernández
[gmx-users] Regarding Residue in chain has different type (Other) from starting residue Justin Lemkul
[gmx-users] Energy minimization issue Justin Lemkul
[gmx-users] Water tracking along simulation Justin Lemkul
[gmx-users] Fw: Two questions about PME-User in coulombtype Du, Yu
[gmx-users] possible bug in convert-tpr Albert Solernou
[gmx-users] new i9 processor Harry Mark Greenblatt
[gmx-users] new i9 processor Bernhard Reuter
[gmx-users] Question about "gmx traj" command Chang Woon Jang
[gmx-users] Question about "gmx traj" command Justin Lemkul
[gmx-users] new i9 processor Szilárd Páll
[gmx-users] gromacs error Rahma Dahmani
[gmx-users] gromacs error Justin Lemkul
[gmx-users] grompp error Dallas Warren
[gmx-users] how to do dPCA? Seera Suryanarayana
[gmx-users] Question about "gmx traj" command Chang Woon Jang
[gmx-users] Running MD simulations at a particular temperature Pandya, Akash
[gmx-users] Running MD simulations at a particular temperature Mark Abraham
[gmx-users] Question about "gmx traj" command Mark Abraham
[gmx-users] new i9 processor Harry Mark Greenblatt
[gmx-users] Gromacs 5.1.4 Chetan Puri
[gmx-users] new i9 processor Bernhard Reuter
[gmx-users] Gromacs 5.1.4 Mark Abraham
[gmx-users] new i9 processor Harry Mark Greenblatt
[gmx-users] (no subject) Kingsley Theras Primus Dass .
[gmx-users] Umbrella sampling: issue with COM distance far from initial value Giuseppe Léonardo Licari
[gmx-users] Creating cyclic peptides Easton J.W.
[gmx-users] Umbrella sampling: issue with COM distance far from initial value Wes Barnett
[gmx-users] Creating cyclic peptides Justin Lemkul
[gmx-users] Creating cyclic peptides Easton J.W.
[gmx-users] Creating cyclic peptides Maud Jusot
[gmx-users] Creating cyclic peptides Easton J.W.
[gmx-users] Errant hydrogen bonds in the Lysozyme tutorial -- Please advise Deron Johnson
[gmx-users] Errant hydrogen bonds in the Lysozyme tutorial -- Please advise Wes Barnett
[gmx-users] Creating cyclic peptides Alan
[gmx-users] Regarding ATB/PRODRG server for charmm 36 FF Dilip H N
[gmx-users] WG: Adding a Mg2+ Dummy model to GROMACS AMBERff03 Robert König
[gmx-users] Regarding ATB/PRODRG server for charmm 36 FF Justin Lemkul
[gmx-users] WG: Adding a Mg2+ Dummy model to GROMACS AMBERff03 Robert König
[gmx-users] new i9 processor Szilárd Páll
[gmx-users] Regarding usage of version of CGenFF Dilip H N
[gmx-users] Regarding non zwitterionic structure to zwitterionic structure while using gmxpdb2gmx Dilip H N
[gmx-users] Gromacs 5.1.4 Chetan Puri
[gmx-users] Regarding non zwitterionic structure to zwitterionic structure while using gmxpdb2gmx Mark Abraham
[gmx-users] Regarding non zwitterionic structure to zwitterionic structure while using gmxpdb2gmx Mark Abraham
[gmx-users] Regarding non zwitterionic structure to zwitterionic structure while using gmxpdb2gmx Justin Lemkul
[gmx-users] Regarding usage of version of CGenFF Justin Lemkul
[gmx-users] Does GROMACS supports ab initio molecular dynamics simulations? lxj2586
[gmx-users] Does GROMACS supports ab initio molecular dynamics simulations? Justin Lemkul
[gmx-users] [gmx-developers] Fw: Fw: Two questions about PME-User in coulombtype Du, Yu
[gmx-users] Running MD simulations at a particular temperature Pandya, Akash
[gmx-users] Running MD simulations at a particular temperature Justin Lemkul
[gmx-users] Running MD simulations at a particular temperature Dilip H N
[gmx-users] Running MD simulations at a particular temperature Justin Lemkul
[gmx-users] .XYZ file format to .gro format Nagasree Garapati
[gmx-users] .XYZ file format to .gro format Justin Lemkul
[gmx-users] is there any special tutorial for the interaction of nanosheet and amino acids? rose rahmani
[gmx-users] is there any special tutorial for the interaction of nanosheet and amino acids? Alex
[gmx-users] is there any special tutorial for the interaction of nanosheet and amino acids? rose rahmani
[gmx-users] is there any special tutorial for the interaction of nanosheet and amino acids? rose rahmani
[gmx-users] .XYZ file format to .gro format Dr. K N Naresh, Post-Doctoral Fellow, Biosciences, SSSIHL
[gmx-users] .XYZ file format to .gro format Dr. K N Naresh, Post-Doctoral Fellow, Biosciences, SSSIHL
[gmx-users] elevation the temperature marzieh dehghan
[gmx-users] is there any special tutorial for the interaction of nanosheet and amino acids? Alex
[gmx-users] elevation the temperature Mark Abraham
[gmx-users] is there any special tutorial for the interaction of nanosheet and amino acids? Rose
[gmx-users] is there any special tutorial for the interaction of nanosheet and amino acids? Rose
[gmx-users] is there any special tutorial for the interaction of nanosheet and amino acids? Justin Lemkul
[gmx-users] is there any special tutorial for the interaction of nanosheet and amino acids? Alex
[gmx-users] (no subject) Dallas Warren
[gmx-users] is there any special tutorial for the interaction of nanosheet and amino acids? Roja
[gmx-users] LINCS WARNING during EPM2 CO2 Simulation Pimo Oni
[gmx-users] Fwd: LINCS WARNING during EPM2 CO2 Energy Min Pimo Oni
[gmx-users] Order Parameter for HII phase Mohsen Ramezanpour
[gmx-users] Bug?! Lost particles while sorting Mohsen Ramezanpour
[gmx-users] Bug?! Lost particles while sorting Mohsen Ramezanpour
[gmx-users] Bug?! Lost particles while sorting Mark Abraham
[gmx-users] Finding out the RDF between the COM of all the residues present in Group 1 with the COM of all the residues present in Group 2 sanjeet kumar singh ch16d012
[gmx-users] LINCS WARNING during EPM2 CO2 Simulation Mark Abraham
[gmx-users] LINCS WARNING during EPM2 CO2 Simulation Mark Abraham
[gmx-users] (no subject) Robert Nairn
[gmx-users] no default bond for the defined 'SPECBOND' Li, Tong
[gmx-users] CHARMM ff cutoffs João Henriques
[gmx-users] CHARMM ff cutoffs Smith, Micholas D.
[gmx-users] CHARMM ff cutoffs João Henriques
[gmx-users] CHARMM ff cutoffs Justin Lemkul
[gmx-users] CHARMM ff cutoffs Smith, Micholas D.
[gmx-users] no default bond for the defined 'SPECBOND' Justin Lemkul
[gmx-users] (no subject) Justin Lemkul
[gmx-users] CHARMM ff cutoffs João Henriques
[gmx-users] Performance difference when using Gromacs 5.0 with different vector instructions MING HA
[gmx-users] (no subject) Robert Nairn
[gmx-users] Meaning of GMX? Hoa Trinh
[gmx-users] (no subject) Justin Lemkul
[gmx-users] Meaning of GMX? Justin Lemkul
[gmx-users] Performance difference when using Gromacs 5.0 with different vector instructions Mark Abraham
[gmx-users] Performance difference when using Gromacs 5.0 with different vector instructions MING HA
[gmx-users] External pressure Mostafa Fakhraee
[gmx-users] What is the meaning of max(|Fn|) in the Energy Minimization? Yanke Peng
[gmx-users] Energy Minimization Error Amali Guruge
[gmx-users] Energy Minimization Error Justin Lemkul
[gmx-users] Energy Minimization Error Amali Guruge
[gmx-users] Energy Minimization Error Justin Lemkul
[gmx-users] Errant hydrogen bonds in the Lysozyme tutorial -- Please advise Deron Johnson
[gmx-users] Performance difference when using Gromacs 5.0 with different vector instructions Mark Abraham
[gmx-users] Errant hydrogen bonds in the Lysozyme tutorial -- Please advise Mark Abraham
[gmx-users] Errant hydrogen bonds in the Lysozyme tutorial -- Please advise Mark Abraham
[gmx-users] non-zero total charge Faezeh Pousaneh
[gmx-users] Energy Minimization Error Amali Guruge
[gmx-users] Fwd: What is the meaning of max(|Fn|) in the Energy Minimization? Yanke Peng
[gmx-users] Fwd: What is the meaning of max(|Fn|) in the Energy Minimization? Mark Abraham
[gmx-users] Conversion Amber to Gromacs Elisa Pieri
[gmx-users] Conversion Amber to Gromacs p.kartheek
[gmx-users] Conversion Amber to Gromacs p.kartheek
[gmx-users] Atom definition in atomname2type.n2t file Adnan Shahriar
[gmx-users] Regarding box size and the rlist values Dilip H N
[gmx-users] Regarding box size and the rlist values Thompson, Matthew White
[gmx-users] DPD in Groamcs praveen kumar
[gmx-users] simulation of long hydrocarbons Saeed Nasiri
[gmx-users] Water molecule can not be settled Amali Guruge
[gmx-users] PCA and Clustering RAHUL SURESH
[gmx-users] Water molecule can not be settled Mark Abraham
[gmx-users] Regarding box size and the rlist values Mark Abraham
[gmx-users] Regarding box size and the rlist values Mark Abraham
[gmx-users] Atom definition in atomname2type.n2t file Dallas Warren
[gmx-users] Atom definition in atomname2type.n2t file Adnan Shahriar
[gmx-users] DPD in Groamcs Dallas Warren
[gmx-users] simulation of long hydrocarbons Dallas Warren
[gmx-users] (no subject) Kingsley Theras Primus Dass .
[gmx-users] Dynamic simulation RAHUL SURESH
[gmx-users] RMSD in Angstrom Roshan Shrestha
[gmx-users] Dynamic simulation Mark Abraham
[gmx-users] RMSD in Angstrom Mark Abraham
[gmx-users] RMSD in Angstrom João Henriques
[gmx-users] Trjconv farial tavakoli
[gmx-users] Conversion Amber to Gromacs Elisa Pieri
[gmx-users] DPD in Groamcs Goga, N.
[gmx-users] Conversion Amber to Gromacs Thomas Piggot
[gmx-users] Conversion Amber to Gromacs Mark Abraham
[gmx-users] Drude polarizable simulations limingru
[gmx-users] Drude polarizable simulations Justin Lemkul
[gmx-users] Doubt about thermostat in MD Varvdekar Bhagyesh Rajendra
[gmx-users] Problems running on multiple nodes Thanh Le
[gmx-users] Problems running on multiple nodes Mark Abraham
[gmx-users] Drude polarizable simulations limingru
[gmx-users] tc-groups in mdp file Amali Guruge
[gmx-users] Contact map spss4 at iacs.res.in
[gmx-users] DPD in Groamcs Raman Preet Singh
[gmx-users] DPD in Groamcs Raman Preet Singh
[gmx-users] DPD in Groamcs Goga, N.
[gmx-users] (no subject) limingru
[gmx-users] Drude polarizable simulations Justin Lemkul
[gmx-users] Contact map Justin Lemkul
[gmx-users] Drude polarizable simulation limingru
[gmx-users] Conversion Amber to Gromacs Elisa Pieri
[gmx-users] User-specified potential functions Faezeh Pousaneh
[gmx-users] Regarding topology generation by using topologen_1.1.pl script Dilip H N
[gmx-users] Regarding topology generation by using topologen_1.1.pl script Justin Lemkul
[gmx-users] User-specified potential functions Faezeh Pousaneh
[gmx-users] Order Parameter for HII phase Mohsen Ramezanpour
[gmx-users] Conversion Amber to Gromacs ABEL Stephane
[gmx-users] Conversion Amber to Gromacs Alan
[gmx-users] GROMACS on a cluster Ali Ahmed
[gmx-users] GROMACS on a cluster Mark Abraham
[gmx-users] No performance increase with single vs multiple nodes Matthew W Hanley
[gmx-users] DPD in Groamcs praveen kumar
[gmx-users] CHARMM36 older version (GROMACS) Simon Kit Sang Chu
[gmx-users] CHARMM36 older version (GROMACS) João Henriques
[gmx-users] No performance increase with single vs multiple nodes Mark Abraham
[gmx-users] No performance increase with single vs multiple nodes Mark Abraham
[gmx-users] CHARMM36 older version (GROMACS) Justin Lemkul
[gmx-users] Running MD simulations at a particular temperature Dilip H N
[gmx-users] Running MD simulations at a particular temperature Justin Lemkul
[gmx-users] No default Proper Dih. types when using neutral terminal Simon Kit Sang Chu
[gmx-users] Calculated bonded interactions - number of bonds- bondfree.c Hoa Trinh
[gmx-users] Calculated bonded interactions - number of bonds- bondfree.c Mark Abraham
[gmx-users] Running MD simulation with Multiple ligands Chamikara Herath
[gmx-users] Drude format file limingru
[gmx-users] Yet another "Fatal error: Unknown bond_atomtype" topic Elisa Pieri
[gmx-users] Yet another "Fatal error: Unknown bond_atomtype" topic Mark Abraham
[gmx-users] Yet another "Fatal error: Unknown bond_atomtype" topic Piggot T.
[gmx-users] Yet another "Fatal error: Unknown bond_atomtype" topic Elisa Pieri
[gmx-users] Yet another "Fatal error: Unknown bond_atomtype" topic Justin Lemkul
[gmx-users] Drude format file Justin Lemkul
[gmx-users] Running MD simulation with Multiple ligands Justin Lemkul
[gmx-users] Calculated bonded interactions - number of bonds- bondfree.c Justin Lemkul
[gmx-users] Yet another "Fatal error: Unknown bond_atomtype" topic Elisa Pieri
[gmx-users] orientation of a cubic system GIANMARCO BARTALINI
[gmx-users] Gromacs 2016.4 - the Intel compiler and 'make check' Mark Dixon
[gmx-users] Restraining one water molecule - settles vs constraints Hermann, Johannes
[gmx-users] Restraining one water molecule - settles vs constraints Justin Lemkul
[gmx-users] Restraining one water molecule - settles vs constraints Hermann, Johannes
[gmx-users] Restraining one water molecule - settles vs constraints Justin Lemkul
[gmx-users] No default Proper Dih. types when using neutral terminal Simon Kit Sang Chu
[gmx-users] Restraining one water molecule - settles vs constraints Hermann, Johannes
[gmx-users] Gromacs 2016.4 - the Intel compiler and 'make check' Mark Abraham
[gmx-users] No default Proper Dih. types when using neutral terminal Mark Abraham
[gmx-users] No default Proper Dih. types when using neutral terminal Mark Abraham
[gmx-users] Gromacs 2016.4 - the Intel compiler and 'make check' Mark Dixon
[gmx-users] No default Proper Dih. types when using neutral terminal Justin Lemkul
[gmx-users] Restraining one water molecule - settles vs constraints Justin Lemkul
[gmx-users] Gromacs 2016.4 - the Intel compiler and 'make check' Mark Abraham
[gmx-users] Doubt about density of states from md trajectory Varvdekar Bhagyesh Rajendra
[gmx-users] Gromacs 2016.4 - the Intel compiler and 'make check' Mark Dixon
[gmx-users] viscosity from periodic perturbation method Faezeh Pousaneh
[gmx-users] Calculated bonded interactions - number of bonds- bondfree.c Hoa Trinh
[gmx-users] Calculated bonded interactions - number of bonds- bondfree.c Justin Lemkul
[gmx-users] Drug membrane simulation Chetan Puri
[gmx-users] polarizable simulation limingru
[gmx-users] Clustering based on other parameters than RMSD soumadwip ghosh
[gmx-users] Clustering based on other parameters than RMSD soumadwip ghosh
[gmx-users] In the chosen force field there is no residue type for 'THR' as a standalone (starting & ending) residu rose rahmani
[gmx-users] In the chosen force field there is no residue type for 'THR' as a standalone (starting & ending) residue rose rahmani
[gmx-users] plot force vs time abhisek Mondal
[gmx-users] (no subject) saranya
[gmx-users] (no subject) R C Dash
[gmx-users] polarizable simulation parameters limingru
[gmx-users] Drug membrane simulation Justin Lemkul
[gmx-users] polarizable simulation Justin Lemkul
[gmx-users] In the chosen force field there is no residue type for 'THR' as a standalone (starting & ending) residue Justin Lemkul
[gmx-users] plot force vs time Justin Lemkul
[gmx-users] (no subject) Justin Lemkul
[gmx-users] plot force vs time abhisek Mondal
[gmx-users] plot force vs time Justin Lemkul
[gmx-users] Restart MD with overwritten CPT using TRR file in gromacs/2016.3 Abramyan, Tigran
[gmx-users] Restart MD with overwritten CPT using TRR file in gromacs/2016.3 Mark Abraham
[gmx-users] Restart MD with overwritten CPT using TRR file in gromacs/2016.3 Mark Abraham
[gmx-users] SPC water model for CHARMM27FF Archana Sonawani-Jagtap
[gmx-users] where can i find .itp file for amino acids? rose rahmani
[gmx-users] Where can i find .itp file for aminoacid for amber03 Rose
[gmx-users] SPC water model for CHARMM27FF Justin Lemkul
[gmx-users] Where can i find .itp file for aminoacid for amber03 Justin Lemkul
[gmx-users] fixing molar concentrations in gromacs Vidya R
[gmx-users] Gromacs error Kunal Dutta
[gmx-users] How Gromacs differentiate same atom pairs and bond length having different charges from info in Pdb files? For example 묵타친모이바삭
[gmx-users] SPC water model for CHARMM27FF Archana Sonawani-Jagtap
[gmx-users] How Gromacs differentiate same atom pairs and bond length having different charges from info in Pdb files? For example Justin Lemkul
[gmx-users] fixing molar concentrations in gromacs Justin Lemkul
[gmx-users] Position Dependent Electric Filed Iman Ahmadabadi
[gmx-users] Number of coordinates in .gro file does not match topology Aishwarya Smriti
[gmx-users] Gromacs error Vytautas Rakeviius
[gmx-users] Number of coordinates in .gro file does not match topology Vytautas Rakeviius
[gmx-users] where can i find .itp file for amino acids? Vytautas Rakeviius
[gmx-users] itp file for aminoacids rose rahmani
[gmx-users] itp file for aminoacids Tasneem Kausar
[gmx-users] itp file for aminoacids Vytautas Rakeviius
[gmx-users] itp file for aminoacids Vytautas Rakeviius
[gmx-users] itp file for aminoacids R C Dash
[gmx-users] force field / parameters for NADH, FMN Hermann, Johannes
[gmx-users] force field / parameters for NADH, FMN Justin Lemkul
[gmx-users] itp file for aminoacids rose rahmani
[gmx-users] itp file for aminoacids R C Dash
[gmx-users] itp file for aminoacids rose rahmani
[gmx-users] itp file for aminoacids Mark Abraham
[gmx-users] Number of coordinates in .gro file does not match topology Mark Abraham
[gmx-users] Number of coordinates in .gro file does not match topology smritiaishwarya85 at gmail.com
[gmx-users] itp file for aminoacids rose rahmani
[gmx-users] itp file for aminoacids Mark Abraham
[gmx-users] Restart MD with overwritten CPT using TRR file in gromacs/2016.3 Abramyan, Tigran
[gmx-users] Restart MD with overwritten CPT using TRR file in gromacs/2016.3 Mark Abraham
[gmx-users] Restart MD with overwritten CPT using TRR file in gromacs/2016.3 Mark Abraham
[gmx-users] How good to use triclinic box for gormacs simulations? vijayakumar gosu
[gmx-users] Number of coordinates in .gro file does not match topology Mark Abraham
[gmx-users] How good to use triclinic box for gormacs simulations? Kunal Dutta
[gmx-users] Regarding water orientation profile Dilip H N
[gmx-users] How good to use triclinic box for gormacs simulations? João Henriques
[gmx-users] Regarding water orientation profile João Henriques
[gmx-users] Number of coordinates in .gro file does not match topology Ali Ahmed
[gmx-users] zero value for non-Protein components in energygrps Mohammad Hassan Khatami
[gmx-users] zero value for non-Protein components in energygrps Justin Lemkul
[gmx-users] zero value for non-Protein components in energygrps Mohammad Hassan Khatami
[gmx-users] zero value for non-Protein components in energygrps Mark Abraham
[gmx-users] Problem in calculating static dielectric constant of Lysozymes Suman Das

Last message date: Tue Oct 31 20:57:00 CET 2017
Archived on: Tue Oct 31 20:57:01 CET 2017

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