[gmx-users] Re: gromacs QM/MM compilation with gaussian (Txema Mercero)
Gerrit Groenhof
ggroenh at gwdg.de
Wed Feb 16 14:08:34 CET 2011
Are you trying to run with more than one thread?
If so, try mdrun -nt 1
Gerrit
>
> 1. Re: gromacs QM/MM compilation with gaussian (Txema Mercero)
> 2. Re: Periodic Boundary Conditions g_mindist -pi (ifat shub)
> 3. Re: Re: Periodic Boundary Conditions g_mindist -pi (Mark Abraham)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Wed, 16 Feb 2011 12:23:49 +0100
> From: Txema Mercero <jm.mercero at ehu.es>
> Subject: [gmx-users] Re: gromacs QM/MM compilation with gaussian
> To: gmx-users at gromacs.org
> Cc: Edu Ogando <edu.ogando at ehu.es>, Jon I?aki Mujika
> <joni.mujika at ehu.es>
> Message-ID:
> <AANLkTi=O7w8CBEz90u-VzK+q+46EhH+RrTrtHgVUQ8Tz at mail.gmail.com>
> Content-Type: text/plain; charset=ISO-8859-1
>
> Hi there!
>
> We are trying to compile gromacs with Gaussian 03 rev D.02 (we also
> have g09). We followed the instructions in
> http://wwwuser.gwdg.de/~ggroenh/roadmap.pdf despite that they do no
> fit exactly with the g03 rev d03 version,for instance, FrcNCN is no
> in l710 but in utilam.F
>
> Despite of that, we compiled gromacs and apparently everything was
> fine, but we get a segmentation fault when we run gromacs. We have the
> following questions
>
> 1.- Is it possible to get a more detailed/or specific instructions?
> 2.- I think that three variables GAUSS_EXE, GAUSS_DIR and DEVEL_DIR
> should be defined. Where should GAUSS_EXE and GAUSS_DIR point exactly?
>
> Thanks for your attention, any help will be appreciated.
>
> Regards,
>
> Txema Mercero
> IZO/SGI
> UPV/EHU
>
>
> ------------------------------
>
> Message: 2
> Date: Wed, 16 Feb 2011 13:30:29 +0200
> From: ifat shub <shubifat at gmail.com>
> Subject: [gmx-users] Re: Periodic Boundary Conditions g_mindist -pi
> To: gmx-users at gromacs.org
> Message-ID:
> <AANLkTi=71Moj0kH4=TR3_gDh54b1WsnEi0HUNDx++MQq at mail.gmail.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Hi Tsjerk,
> Thank you for your reply.
> I am aware of the trajconv option but I wanted to know if there is a way to
> avoid these kind of jumps over the periodic boundaries during the mdrun and
> not post process?
> Thanks,
> Ifat
>
> message: 4
>> Date: Wed, 16 Feb 2011 11:19:14 +0200
>> From: ifat shub <shubifat at gmail.com>
>> Subject: [gmx-users] Periodic Boundary Conditions g_mindist -pi
>> To: gmx-users at gromacs.org
>> Message-ID:
>> <AANLkTi=sgjfTmrf-0nVmZZOgfs+xhyxv5u6GGFNHR6hp at mail.gmail.com>
>> Content-Type: text/plain; charset="iso-8859-1"
>>
>> Hi,
>>
>>
>>
>> I am running a simulation on the complex 1aik.pdb in 310K. I wanted to see
>> if the complex is seeing its next periodic image, so I used the g_mindist
>> command with the -pi option. My command line was:
>>
>> g_mindist -f run.xtc -s run.gro -n index.ndx -od tmp.xvg -pi
>>
>> The output (see below) was stable until ~344ps when there is a jump in the
>> max internal distance (third column) from ~6nm to ~22nm. After the jump the
>> numbers are reduced back to ~6nm and remained stable until the run is
>> completed at 1ns.
>>
>> Does anyone know how to explain this jump? Is this a real problem or just a
>> visualization artifact? Is there a way to avoid such jumps?
>>
>>
>>
>> Here is the mdp file I used:
>>
>> ------run.mdp------
>>
>> integrator = md
>>
>> nsteps = 1000000
>>
>> dt = 0.001
>>
>> coulombtype = pme
>>
>> vdw-type = cut-off
>>
>> tcoupl = Berendsen
>>
>> tc-grps = protein non-protein
>>
>> tau-t = 0.1 0.1
>>
>> ref-t = 310 310
>>
>> nstxout = 100
>>
>> nstvout = 0
>>
>> nstxtcout = 100
>>
>> nstenergy = 100
>>
>> comm_mode = Linear ; Angular
>>
>> comm_grps = Protein
>>
>> xtc_grps = Protein
>>
>> energygrps = Protein
>>
>> ------------------
>>
>>
>>
>> Thanks,
>>
>> Ifat
>>
>>
>>
>> The output:
>>
>> 343.7 10.813 5.924 16.445 16.445 16.445
>>
>> 343.8 10.809 5.949 16.445 16.445 16.445
>>
>> 343.9 10.804 5.959 16.445 16.445 16.445
>>
>> 344 10.808 5.974 16.445 16.445 16.445
>>
>> 344.1 0.18 21.982 16.445 16.445 16.445
>>
>> 344.2 10.778 5.977 16.445 16.445 16.445
>>
>> 344.3 10.768 5.996 16.445 16.445 16.445
>>
>> 344.4 10.764 6.016 16.445 16.445 16.445
>>
>> 344.5 10.722 6.029 16.445 16.445 16.445
>>
>> 344.6 10.774 6.01 16.445 16.445 16.445
>>
>> 344.7 0.174 21.984 16.445 16.445 16.445
>>
>> 344.8 0.176 21.98 16.445 16.445 16.445
>>
>> 344.9 0.17 22.002 16.445 16.445 16.445
>>
>> 345 0.173 21.981 16.445 16.445 16.445
>>
>> 345.1 0.191 21.954 16.445 16.445 16.445
>>
>> 345.2 0.183 21.958 16.445 16.445 16.445
>>
>> 345.3 0.181 22.012 16.445 16.445 16.445
>>
>> 345.4 0.17 22.054 16.445 16.445 16.445
>>
>> 345.5 0.168 22.054 16.445 16.445 16.445
>>
>> 345.6 0.189 22.039 16.445 16.445 16.445
>>
>> 345.7 0.171 22.007 16.445 16.445 16.445
>>
>> 345.8 0.186 22.031 16.445 16.445 16.445
>>
>> 345.9 0.171 22.077 16.445 16.445 16.445
>>
>> 346 0.187 21.99 16.445 16.445 16.445
>>
>> 346.1 0.173 21.984 16.445 16.445 16.445
>>
>> 346.2 0.181 22.02 16.445 16.445 16.445
>>
>> 346.3 10.82 5.984 16.445 16.445 16.445
>>
>> 346.4 10.81 6.002 16.445 16.445 16.445
>>
>> 346.5 10.819 6.008 16.445 16.445 16.445
>>
>> 346.6 10.813 5.996 16.445 16.445 16.445
>>
>> 346.7 10.781 6.006 16.445 16.445 16.445
>>
>> 346.8 10.793 6.026 16.445 16.445 16.445
>>
>> 346.9 10.745 5.985 16.445 16.445 16.445
>>
>> 347 10.762 5.999 16.445 16.445 16.445
>>
>> 347.1 10.781 5.984 16.445 16.445 16.445
>>
>> 347.2 10.784 6.002 16.445 16.445 16.445
>> -------------- next part --------------
>> An HTML attachment was scrubbed...
>> URL:
>> http://lists.gromacs.org/pipermail/gmx-users/attachments/20110216/8495d798/attachment-0001.html
>>
>> ------------------------------
>>
>> Message: 5
>> Date: Wed, 16 Feb 2011 10:43:56 +0100
>> From: Tsjerk Wassenaar <tsjerkw at gmail.com>
>> Subject: Re: [gmx-users] Periodic Boundary Conditions g_mindist -pi
>> To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>> Message-ID:
>> <AANLkTinr05YyKV7rqzCSwEch=aBXFur+adKeNMxEMLEa at mail.gmail.com>
>> Content-Type: text/plain; charset=ISO-8859-1
>>
>> Hi Ifat,
>>
>> I guess this is a jump over the periodic boundaries. You should remove
>> jumps from the trajectory (-pbc nojump) before running g_mindist -pi.
>>
>> Cheers,
>>
>> Tsjerk
>>
>> On Wed, Feb 16, 2011 at 10:19 AM, ifat shub <shubifat at gmail.com> wrote:
>>> Hi,
>>>
>>>
>>>
>>> I am running a simulation on the complex 1aik.pdb in 310K. I wanted to
>> see
>>> if the complex is seeing its next periodic image, so I used the g_mindist
>>> command with the -pi option. My command line was:
>>>
>>> g_mindist -f run.xtc -s run.gro -n index.ndx -od tmp.xvg -pi
>>>
>>> The output (see below) was stable until ~344ps when there is a jump in
>> the
>>> max internal distance (third column) from ~6nm to ~22nm. After the jump
>> the
>>> numbers are reduced back to ~6nm and remained stable until the run is
>>> completed at 1ns.
>>>
>>> Does anyone know how to explain this jump? Is this a real problem or just
>> a
>>> visualization artifact? Is there a way to avoid such jumps?
>>>
>>>
>>>
>>> Here is the mdp file I used:
>>>
>>> ------run.mdp------
>>>
>>> integrator = md
>>>
>>> nsteps = 1000000
>>>
>>> dt = 0.001
>>>
>>> coulombtype = pme
>>>
>>> vdw-type = cut-off
>>>
>>> tcoupl = Berendsen
>>>
>>> tc-grps = protein non-protein
>>>
>>> tau-t = 0.1 0.1
>>>
>>> ref-t = 310 310
>>>
>>> nstxout = 100
>>>
>>> nstvout = 0
>>>
>>> nstxtcout = 100
>>>
>>> nstenergy = 100
>>>
>>> comm_mode = Linear ; Angular
>>>
>>> comm_grps = Protein
>>>
>>> xtc_grps = Protein
>>>
>>> energygrps = Protein
>>>
>>> ------------------
>>>
>>>
>>>
>>> Thanks,
>>>
>>> Ifat
>>>
>>>
>>>
>>> The output:
>>>
>>> 343.7 10.813 5.924 16.445 16.445 16.445
>>>
>>> 343.8 10.809 5.949 16.445 16.445 16.445
>>>
>>> 343.9 10.804 5.959 16.445 16.445 16.445
>>>
>>> 344 10.808 5.974 16.445 16.445 16.445
>>>
>>> 344.1 0.18 21.982 16.445 16.445 16.445
>>>
>>> 344.2 10.778 5.977 16.445 16.445 16.445
>>>
>>> 344.3 10.768 5.996 16.445 16.445 16.445
>>>
>>> 344.4 10.764 6.016 16.445 16.445 16.445
>>>
>>> 344.5 10.722 6.029 16.445 16.445 16.445
>>>
>>> 344.6 10.774 6.01 16.445 16.445 16.445
>>>
>>> 344.7 0.174 21.984 16.445 16.445 16.445
>>>
>>> 344.8 0.176 21.98 16.445 16.445 16.445
>>>
>>> 344.9 0.17 22.002 16.445 16.445 16.445
>>>
>>> 345 0.173 21.981 16.445 16.445 16.445
>>>
>>> 345.1 0.191 21.954 16.445 16.445 16.445
>>>
>>> 345.2 0.183 21.958 16.445 16.445 16.445
>>>
>>> 345.3 0.181 22.012 16.445 16.445 16.445
>>>
>>> 345.4 0.17 22.054 16.445 16.445 16.445
>>>
>>> 345.5 0.168 22.054 16.445 16.445 16.445
>>>
>>> 345.6 0.189 22.039 16.445 16.445 16.445
>>>
>>> 345.7 0.171 22.007 16.445 16.445 16.445
>>>
>>> 345.8 0.186 22.031 16.445 16.445 16.445
>>>
>>> 345.9 0.171 22.077 16.445 16.445 16.445
>>>
>>> 346 0.187 21.99 16.445 16.445 16.445
>>>
>>> 346.1 0.173 21.984 16.445 16.445 16.445
>>>
>>> 346.2 0.181 22.02 16.445 16.445 16.445
>>>
>>> 346.3 10.82 5.984 16.445 16.445 16.445
>>>
>>> 346.4 10.81 6.002 16.445 16.445 16.445
>>>
>>> 346.5 10.819 6.008 16.445 16.445 16.445
>>>
>>> 346.6 10.813 5.996 16.445 16.445 16.445
>>>
>>> 346.7 10.781 6.006 16.445 16.445 16.445
>>>
>>> 346.8 10.793 6.026 16.445 16.445 16.445
>>>
>>> 346.9 10.745 5.985 16.445 16.445 16.445
>>>
>>> 347 10.762 5.999 16.445 16.445 16.445
>>>
>>> 347.1 10.781 5.984 16.445 16.445 16.445
>>>
>>> 347.2 10.784 6.002 16.445 16.445 16.445
>>>
>>>
>>>
>>>
>>>
>>> --
>>> gmx-users mailing list gmx-users at gromacs.org
>>> http://lists.gromacs.org/mailman/listinfo/gmx-users
>>> Please search the archive at
>>> http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
>>> Please don't post (un)subscribe requests to the list. Use the
>>> www interface or send it to gmx-users-request at gromacs.org.
>>> Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>>>
>>
>>
>>
>> --
>> Tsjerk A. Wassenaar, Ph.D.
>>
>> post-doctoral researcher
>> Molecular Dynamics Group
>> * Groningen Institute for Biomolecular Research and Biotechnology
>> * Zernike Institute for Advanced Materials
>> University of Groningen
>> The Netherlands
>>
>>
>> ------------------------------
>>
>> --
>> gmx-users mailing list
>> gmx-users at gromacs.org
>> http://lists.gromacs.org/mailman/listinfo/gmx-users
>> Please search the archive at
>> http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
>>
>> End of gmx-users Digest, Vol 82, Issue 125
>> ******************************************
>>
> -------------- next part --------------
> An HTML attachment was scrubbed...
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>
> ------------------------------
>
> Message: 3
> Date: Wed, 16 Feb 2011 23:00:32 +1100
> From: Mark Abraham <Mark.Abraham at anu.edu.au>
> Subject: Re: [gmx-users] Re: Periodic Boundary Conditions g_mindist
> -pi
> To: Discussion list for GROMACS users <gmx-users at gromacs.org>
> Message-ID: <4D5BBC60.5080600 at anu.edu.au>
> Content-Type: text/plain; charset="iso-8859-1"
>
> On 16/02/2011 10:30 PM, ifat shub wrote:
>>
>> Hi Tsjerk,
>> Thank you for your reply.
>> I am aware of the trajconv option but I wanted to know if there is a
>> way to avoid these kind of jumps over the periodic boundaries during
>> the mdrun and not post process?
>
> No. mdrun does not know in advance what your visualization requirements
> are, and frankly there are better things to do with expensive compute
> cluster time. Post-processing a small number of frames elsewhere is much
> better use of resources.
>
> Mark
>
>
>> message: 4
>> Date: Wed, 16 Feb 2011 11:19:14 +0200
>> From: ifat shub <shubifat at gmail.com <mailto:shubifat at gmail.com>>
>> Subject: [gmx-users] Periodic Boundary Conditions g_mindist -pi
>> To: gmx-users at gromacs.org <mailto:gmx-users at gromacs.org>
>> Message-ID:
>> <AANLkTi=sgjfTmrf-0nVmZZOgfs+xhyxv5u6GGFNHR6hp at mail.gmail.com
>> <mailto:sgjfTmrf-0nVmZZOgfs%2Bxhyxv5u6GGFNHR6hp at mail.gmail.com>>
>> Content-Type: text/plain; charset="iso-8859-1"
>>
>> Hi,
>>
>>
>>
>> I am running a simulation on the complex 1aik.pdb in 310K. I
>> wanted to see
>> if the complex is seeing its next periodic image, so I used the
>> g_mindist
>> command with the -pi option. My command line was:
>>
>> g_mindist -f run.xtc -s run.gro -n index.ndx -od tmp.xvg -pi
>>
>> The output (see below) was stable until ~344ps when there is a
>> jump in the
>> max internal distance (third column) from ~6nm to ~22nm. After the
>> jump the
>> numbers are reduced back to ~6nm and remained stable until the run is
>> completed at 1ns.
>>
>> Does anyone know how to explain this jump? Is this a real problem
>> or just a
>> visualization artifact? Is there a way to avoid such jumps?
>>
>>
>>
>> Here is the mdp file I used:
>>
>> ------run.mdp------
>>
>> integrator = md
>>
>> nsteps = 1000000
>>
>> dt = 0.001
>>
>> coulombtype = pme
>>
>> vdw-type = cut-off
>>
>> tcoupl = Berendsen
>>
>> tc-grps = protein non-protein
>>
>> tau-t = 0.1 0.1
>>
>> ref-t = 310 310
>>
>> nstxout = 100
>>
>> nstvout = 0
>>
>> nstxtcout = 100
>>
>> nstenergy = 100
>>
>> comm_mode = Linear ; Angular
>>
>> comm_grps = Protein
>>
>> xtc_grps = Protein
>>
>> energygrps = Protein
>>
>> ------------------
>>
>>
>>
>> Thanks,
>>
>> Ifat
>>
>>
>>
>> The output:
>>
>> 343.7 10.813 5.924 16.445 16.445 16.445
>>
>> 343.8 10.809 5.949 16.445 16.445 16.445
>>
>> 343.9 10.804 5.959 16.445 16.445 16.445
>>
>> 344 10.808 5.974 16.445 16.445 16.445
>>
>> 344.1 0.18 21.982 16.445 16.445 16.445
>>
>> 344.2 10.778 5.977 16.445 16.445 16.445
>>
>> 344.3 10.768 5.996 16.445 16.445 16.445
>>
>> 344.4 10.764 6.016 16.445 16.445 16.445
>>
>> 344.5 10.722 6.029 16.445 16.445 16.445
>>
>> 344.6 10.774 6.01 16.445 16.445 16.445
>>
>> 344.7 0.174 21.984 16.445 16.445 16.445
>>
>> 344.8 0.176 21.98 16.445 16.445 16.445
>>
>> 344.9 0.17 22.002 16.445 16.445 16.445
>>
>> 345 0.173 21.981 16.445 16.445 16.445
>>
>> 345.1 0.191 21.954 16.445 16.445 16.445
>>
>> 345.2 0.183 21.958 16.445 16.445 16.445
>>
>> 345.3 0.181 22.012 16.445 16.445 16.445
>>
>> 345.4 0.17 22.054 16.445 16.445 16.445
>>
>> 345.5 0.168 22.054 16.445 16.445 16.445
>>
>> 345.6 0.189 22.039 16.445 16.445 16.445
>>
>> 345.7 0.171 22.007 16.445 16.445 16.445
>>
>> 345.8 0.186 22.031 16.445 16.445 16.445
>>
>> 345.9 0.171 22.077 16.445 16.445 16.445
>>
>> 346 0.187 21.99 16.445 16.445 16.445
>>
>> 346.1 0.173 21.984 16.445 16.445 16.445
>>
>> 346.2 0.181 22.02 16.445 16.445 16.445
>>
>> 346.3 10.82 5.984 16.445 16.445 16.445
>>
>> 346.4 10.81 6.002 16.445 16.445 16.445
>>
>> 346.5 10.819 6.008 16.445 16.445 16.445
>>
>> 346.6 10.813 5.996 16.445 16.445 16.445
>>
>> 346.7 10.781 6.006 16.445 16.445 16.445
>>
>> 346.8 10.793 6.026 16.445 16.445 16.445
>>
>> 346.9 10.745 5.985 16.445 16.445 16.445
>>
>> 347 10.762 5.999 16.445 16.445 16.445
>>
>> 347.1 10.781 5.984 16.445 16.445 16.445
>>
>> 347.2 10.784 6.002 16.445 16.445 16.445
>> -------------- next part --------------
>> An HTML attachment was scrubbed...
>> URL:
>> http://lists.gromacs.org/pipermail/gmx-users/attachments/20110216/8495d798/attachment-0001.html
>>
>> ------------------------------
>>
>> Message: 5
>> Date: Wed, 16 Feb 2011 10:43:56 +0100
>> From: Tsjerk Wassenaar <tsjerkw at gmail.com <mailto:tsjerkw at gmail.com>>
>> Subject: Re: [gmx-users] Periodic Boundary Conditions g_mindist -pi
>> To: Discussion list for GROMACS users <gmx-users at gromacs.org
>> <mailto:gmx-users at gromacs.org>>
>> Message-ID:
>> <AANLkTinr05YyKV7rqzCSwEch=aBXFur+adKeNMxEMLEa at mail.gmail.com
>> <mailto:aBXFur%2BadKeNMxEMLEa at mail.gmail.com>>
>> Content-Type: text/plain; charset=ISO-8859-1
>>
>> Hi Ifat,
>>
>> I guess this is a jump over the periodic boundaries. You should remove
>> jumps from the trajectory (-pbc nojump) before running g_mindist -pi.
>>
>> Cheers,
>>
>> Tsjerk
>>
>> On Wed, Feb 16, 2011 at 10:19 AM, ifat shub <shubifat at gmail.com
>> <mailto:shubifat at gmail.com>> wrote:
>>> Hi,
>>>
>>>
>>>
>>> I am running a simulation on the complex 1aik.pdb in 310K. I
>> wanted to see
>>> if the complex is seeing its next periodic image, so I used the
>> g_mindist
>>> command with the -pi option. My command line was:
>>>
>>> g_mindist -f run.xtc -s run.gro -n index.ndx -od tmp.xvg -pi
>>>
>>> The output (see below) was stable until ~344ps when there is a
>> jump in the
>>> max internal distance (third column) from ~6nm to ~22nm. After
>> the jump the
>>> numbers are reduced back to ~6nm and remained stable until the
>> run is
>>> completed at 1ns.
>>>
>>> Does anyone know how to explain this jump? Is this a real
>> problem or just a
>>> visualization artifact? Is there a way to avoid such jumps?
>>>
>>>
>>>
>>> Here is the mdp file I used:
>>>
>>> ------run.mdp------
>>>
>>> integrator = md
>>>
>>> nsteps = 1000000
>>>
>>> dt = 0.001
>>>
>>> coulombtype = pme
>>>
>>> vdw-type = cut-off
>>>
>>> tcoupl = Berendsen
>>>
>>> tc-grps = protein non-protein
>>>
>>> tau-t = 0.1 0.1
>>>
>>> ref-t = 310 310
>>>
>>> nstxout = 100
>>>
>>> nstvout = 0
>>>
>>> nstxtcout = 100
>>>
>>> nstenergy = 100
>>>
>>> comm_mode = Linear ; Angular
>>>
>>> comm_grps = Protein
>>>
>>> xtc_grps = Protein
>>>
>>> energygrps = Protein
>>>
>>> ------------------
>>>
>>>
>>>
>>> Thanks,
>>>
>>> Ifat
>>>
>>>
>>>
>>> The output:
>>>
>>> 343.7 10.813 5.924 16.445 16.445 16.445
>>>
>>> 343.8 10.809 5.949 16.445 16.445 16.445
>>>
>>> 343.9 10.804 5.959 16.445 16.445 16.445
>>>
>>> 344 10.808 5.974 16.445 16.445 16.445
>>>
>>> 344.1 0.18 21.982 16.445 16.445 16.445
>>>
>>> 344.2 10.778 5.977 16.445 16.445 16.445
>>>
>>> 344.3 10.768 5.996 16.445 16.445 16.445
>>>
>>> 344.4 10.764 6.016 16.445 16.445 16.445
>>>
>>> 344.5 10.722 6.029 16.445 16.445 16.445
>>>
>>> 344.6 10.774 6.01 16.445 16.445 16.445
>>>
>>> 344.7 0.174 21.984 16.445 16.445 16.445
>>>
>>> 344.8 0.176 21.98 16.445 16.445 16.445
>>>
>>> 344.9 0.17 22.002 16.445 16.445 16.445
>>>
>>> 345 0.173 21.981 16.445 16.445 16.445
>>>
>>> 345.1 0.191 21.954 16.445 16.445 16.445
>>>
>>> 345.2 0.183 21.958 16.445 16.445 16.445
>>>
>>> 345.3 0.181 22.012 16.445 16.445 16.445
>>>
>>> 345.4 0.17 22.054 16.445 16.445 16.445
>>>
>>> 345.5 0.168 22.054 16.445 16.445 16.445
>>>
>>> 345.6 0.189 22.039 16.445 16.445 16.445
>>>
>>> 345.7 0.171 22.007 16.445 16.445 16.445
>>>
>>> 345.8 0.186 22.031 16.445 16.445 16.445
>>>
>>> 345.9 0.171 22.077 16.445 16.445 16.445
>>>
>>> 346 0.187 21.99 16.445 16.445 16.445
>>>
>>> 346.1 0.173 21.984 16.445 16.445 16.445
>>>
>>> 346.2 0.181 22.02 16.445 16.445 16.445
>>>
>>> 346.3 10.82 5.984 16.445 16.445 16.445
>>>
>>> 346.4 10.81 6.002 16.445 16.445 16.445
>>>
>>> 346.5 10.819 6.008 16.445 16.445 16.445
>>>
>>> 346.6 10.813 5.996 16.445 16.445 16.445
>>>
>>> 346.7 10.781 6.006 16.445 16.445 16.445
>>>
>>> 346.8 10.793 6.026 16.445 16.445 16.445
>>>
>>> 346.9 10.745 5.985 16.445 16.445 16.445
>>>
>>> 347 10.762 5.999 16.445 16.445 16.445
>>>
>>> 347.1 10.781 5.984 16.445 16.445 16.445
>>>
>>> 347.2 10.784 6.002 16.445 16.445 16.445
>>>
>>>
>>>
>>>
>>>
>>> --
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>>
>>
>>
>> --
>> Tsjerk A. Wassenaar, Ph.D.
>>
>> post-doctoral researcher
>> Molecular Dynamics Group
>> * Groningen Institute for Biomolecular Research and Biotechnology
>> * Zernike Institute for Advanced Materials
>> University of Groningen
>> The Netherlands
>>
>>
>> ------------------------------
>>
>> --
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>> End of gmx-users Digest, Vol 82, Issue 125
>> ******************************************
>>
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