[gmx-users] Order Parameter with an all-atom force field
Dear Gromacs users, I have a question on S_cd order parameters: Using g_order for a lipid like DSPC, I can get the values for C2 to C17, although DS tail has 18 carbons. I know the reason when I use a united atom force field like Gromos54A7. This is mainly based on the algorithm which it works for united atom. However, when I use Charmm36FF, the algorithm for calculation of S_cd change (based on following article): *Vermeer, L. S., De Groot, B. L., Réat, V., Milon, A., & Czaplicki, J. (2007). Acyl chain order parameter profiles in phospholipid bilayers: computation from molecular dynamics simulations and comparison with 2H NMR experiments. European Biophysics Journal, 36(8), 919-931.* I was wondering if g-order will use the same algorithm which it use for uited atom for all atom too? If NO, how can one tell g_order to use another algorithm which match the all atom force field? Besides, in some articles done by NAMD, I have seen authors have reported values for C18 too when used Charmm36FF. Thanks in advance for your comments. Cheers Mohsen -- *Rewards work better than punishment ...* -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
Re: [gmx-users] Order parameters negative value
Hi, To be sure of anything, you need to provide more information. Deuterium order parameters (which is what I assume you are referring to) are normally reported as -Scd or |Scd|, so obtaining negative values from standard analysis tools is perfectly normal. What do you mean by "not like the commons"? You need to tell us exactly (i.e. copy and paste from the command line) what you have done to work the order parameters out and you should also provide the results you have obtained that you think are incorrect. Information as to the simulation details (e.g. force field, cut-off's, etc.) will also help too in terms of diagnosing what is going on. As for deuterium order parameters in general, yes they can be both positive and negative whilst still being correct. That said, with fully saturated tails (as in DPPC/DPPE) you should be seeing (with -Scd) some pretty normal order parameters plots ranging from about ~0.2/0.25 for the carbons near the glycerol part of the tails (exact values will depend upon the simulation temperature and force field used) and then tailing off (i.e. getting lower) towards the carbons near the ends of the lipid tails. Cheers Tom On 29/11/16 20:09, Poncho Arvayo Zatarain wrote: Hello: I´m analyzing the order parameters of a mixed membrane (25% dppc-75% dppe), but some of the values are negative and the graphic is not like the commons. Is this fine? the values for order parameters can be negative? what means negative values in an order parameters? -- Dr Thomas Piggot Visiting Fellow University of Southampton, UK. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
[gmx-users] Order parameters negative value
Hello: I´m analyzing the order parameters of a mixed membrane (25% dppc-75% dppe), but some of the values are negative and the graphic is not like the commons. Is this fine? the values for order parameters can be negative? what means negative values in an order parameters? -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
Re: [gmx-users] Specific Heat from gmx dos
On 29/11/16 15:44, Chapman, Christopher W. wrote: Hello all, I'm trying to calculate the specific heat of my system (specifically, c_p) using gmx dos, and I was curious about how exactly gmx dos calculates c_p. I can't seem to find any documentation anywhere about what formulas are used; all I can ascertain from the gmx dos source code is that it involves integrating the diffusion and solid components of the density of states (each multiplied by some weighting factor). Any help would be greatly appreciated. Thanks, Chris gmx dos will compute the quantum correction to cv and apply it (ad hoc) to cp. The system is considered to consist of argon atoms rather than molecules (this will be fixed in a new version). -- David van der Spoel, Ph.D., Professor of Biology Dept. of Cell & Molec. Biol., Uppsala University. Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. sp...@xray.bmc.uu.sehttp://folding.bmc.uu.se -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
[gmx-users] Specific Heat from gmx dos
Hello all, I'm trying to calculate the specific heat of my system (specifically, c_p) using gmx dos, and I was curious about how exactly gmx dos calculates c_p. I can't seem to find any documentation anywhere about what formulas are used; all I can ascertain from the gmx dos source code is that it involves integrating the diffusion and solid components of the density of states (each multiplied by some weighting factor). Any help would be greatly appreciated. Thanks, Chris -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
Re: [gmx-users] gmx distance -- gmx: double free or corruption
Hi, That looks like something can be improved in the code, but it's hard to say what. Can you open another Redmine issue with repo files please? If a single pdb frame reproduces it, then that would likely be best. I see you've tried to use -sf to simplify common subexpressions - that's likely a good idea in general. See e.g. gmx help selections evaluation. Mark On Fri, Nov 25, 2016 at 8:45 PM Christopher Neale < chris.ne...@alum.utoronto.ca> wrote: > Please ignore the mention of this being an amber trajectory. I can > reproduce the exact same behaviour by gmx distance -s my.pdb -f my.pdb , so > the issue can be reproduced on the information in a PDB file alone (and > that pdb looks just fine in VMD). > > Thank you, > Chris. > > > From: gromacs.org_gmx-users-boun...@maillist.sys.kth.se < > gromacs.org_gmx-users-boun...@maillist.sys.kth.se> on behalf of > Christopher Neale > Sent: 25 November 2016 14:33:51 > To: Discussion list for GROMACS users > Subject: [gmx-users] gmx distance -- gmx: double free or corruption > > This sender failed our fraud detection checks and may not be who they > appear to be. Learn about spoofing at http://aka.ms/LearnAboutSpoofing > > Dear Users: > > I am having trouble with gmx distance crashing in gromacs 5.1.2. I am > trying to analyze the distance of different peptide residues from the > center of a lipid bilayer. have CA atoms on residues 2-20 and also on > residues 22-40 (2 peptides). If I try to do residues 2-20 it works fine. If > I try to do residues 22 to 40, I get a memory error. Funny thing is, I > narrowed it down to see that 22-36 is OK but 22-37 fails, then when I try > 37 alone it is OK, and selections of 26-40 also work. Please note that all > these tests were repeated 2x on an allocation with 128 GB of memory, so I > don’t think I’m just describing a stochastic failure. > > I didn’t try newer versions of gromacs, but there is nothing in the > release notes for any newer version that mentions “distance” or “select” > that seems to be related to this. > > ## I run like this: > inpstr=$(for((i=22;i<=40;i++)); do echo -n "com of (residue $i and name > CA) plus com of (resname POPC or resname POPS) plus "; done|sed "s/plus > $//") > gmx distance -s gromacs.tpr -f gromacs.xtc -n index.ndx -select "$inpstr" > -oxyz depthB.xvg > > I’ve also tried giving gmx distance a .pdb as input to the -s option, > where I first ran gmx editconf -resnr 1 just to avoid any issues with > possible double residue counting in the .tpr file, and the result is the > same crash. > > I checked that the .pdb and the .xtc have the same number of atoms with > gmx check and I also ran gmx select on these groups to ensure that an atom > was picked up in all cases (it was). Also, VMD loading the .pdb extracted > from the .tpr and the .xtc gives a sensible trajectory. > > As a final note, the simulation was actually run in amber. I then used a > plugin-aware version go gmx trjconv to read in the amber netcdf trajectory > file and output a gromacs .xtc file, which I used in a non-plugin-aware > version of gromacs for the analyses. The .tpr was generated for the same > system (actually, I generated the gromacs .tpr from a grompp -pp .top file > that was used in amber tool parmed gromber to set up the amber run). > > ## The output (with error) is this: > > :-) GROMACS - gmx distance, VERSION 5.1.2 (-: > > GROMACS is written by: > Emile Apol Rossen Apostolov Herman J.C. BerendsenPar > Bjelkmar > Aldert van Buuren Rudi van Drunen Anton Feenstra Sebastian Fritsch > Gerrit Groenhof Christoph Junghans Anca HamuraruVincent > Hindriksen > Dimitrios KarkoulisPeter KassonJiri Kraus Carsten Kutzner > Per Larsson Justin A. Lemkul Magnus Lundborg Pieter Meulenhoff >Erik Marklund Teemu Murtola Szilard Pall Sander Pronk >Roland Schulz Alexey Shvetsov Michael Shirts Alfons Sijbers >Peter TielemanTeemu Virolainen Christian WennbergMaarten Wolf >and the project leaders: > Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel > > Copyright (c) 1991-2000, University of Groningen, The Netherlands. > Copyright (c) 2001-2015, The GROMACS development team at > Uppsala University, Stockholm University and > the Royal Institute of Technology, Sweden. > check out http://www.gromacs.org for more information. > > GROMACS is free software; you can redistribute it and/or modify it > under the terms of the GNU Lesser General Public License > as published by the Free Software Foundation; either version 2.1 > of the License, or (at your option) any later version. > > GROMACS: gmx distance, VERSION 5.1.2 > Executable: > > /oasis/scratch/comet/cneale/temp_project/exec/gromacs-5.1.2/exec_serial/bin/gmx > Data prefix: > /oasis/scratch/comet/cneale/temp_project/exec/gromacs-5.1.2/exec_
Re: [gmx-users] topolbuild ( Failing to read oxygen in H2O )
On Nov 28, 2016, at 9:26 PM, wrote:
> Date: Tue, 29 Nov 2016 11:26:08 +0900
> From:
> To: gmx-us...@gromacs.org
> Subject: Re: [gmx-users] topolbuild ( Failing to read oxygen in H2O )
> Message-ID:
> Content-Type: text/plain; charset=utf-8
>
> Dear Bruce D. Ray
>
>
> Thank you for replying to my question.
>
> I understood that I should not include water molecules in submit file to
> topolbuild
> because water topology is given by spce.itp.
>
> Then, should I give coordinates of water to *.gro file and delete parameters
> of water in topology file
> when hydrate structure is the object of my study?
>
> Sincerely.
>
>
> Keisuke Ohki
>> 2016/11/29 3:45?Ray, Bruce D :
>>
>> On Nov 26, 2016, at 4:19 AM, wrote:
>>
>>> Date: Sat, 26 Nov 2016 17:24:56 +0900
>>> From:
>>> To: gromacs.org_gmx-users@maillist.sys.kth.se
>>> Subject: [gmx-users] topolbuild ( Failing to read oxygen in H2O )
>>> Message-ID: <07c401c0-1755-433c-9e89-c7a9e8a87...@keio.jp>
>>> Content-Type: text/plain; charset=us-ascii
>>>
>>> Dear gromacs users
>>>
>>> I have a question why topolbuild fails to read oxygen in H2O.
>>>
>>> I want to make a topology file of methane hydrate structure with topolbuild
>>> and run simulation in gromacs.
>>>
>>> I used following command line:
>>>
>>> ./topolbuild -n ../HYDRATE_A -dir ../dat/gromacs -ff oplsaa -purge 0
>>>
>>> .mol2 file that I used then {
>>>
>>> @MOLECULE
>>> ch4h2o_4.pdb
>>> 46 36 10 0 0
>>> SMALL
>>> USER_CHARGES
>>>
>>>
>>> @ATOM
>>>1 C 5.60601.66705.1720 C.3 1 LIG1 -0.4588
>>>2 H 6.23902.29905.8040 H 1 LIG10.1147
>>>3 H 4.97401.03505.8040 H 1 LIG10.1147
>>>4 H 4.97402.29904.5400 H 1 LIG10.1147
>>>5 H 6.23901.03504.5400 H 1 LIG10.1147
>>> :
>>> 41 O 7.00601.71508.9340 O.3 9 H2O-1.1794
>>> 42 H 6.01301.71509.0510 H 9 H2O 0.5897
>>> 43 H 7.44401.71509.8330 H 9 H2O 0.5897
>>> 44 O 6.95701.72001.4090 O.3 10 H2O-1.1794
>>> 45 H 7.20500.87801.8880 H10 H2O 0.5897
>>> 46 H 7.24002.50801.9570 H10 H2O 0.5897
>>> @BOND
>>> 112 1
>>> 213 1
>>> 314 1
>>> 415 1
>>> :
>>> 33 41 42 1
>>> 34 41 43 1
>>> 35 44 45 1
>>> 36 44 46 1
>>> @SUBSTRUCTURE
>>> 1 LIG1 1 RESIDUE 4 A LIG1 0 ROOT
>>> 2 LIG1 6 RESIDUE 4 A LIG1 0 ROOT
>>> 3 LIG111 RESIDUE 4 A LIG1 0 ROOT
>>> 4 LIG116 RESIDUE 4 A LIG1 0 ROOT
>>> 5 LIG121 RESIDUE 4 A LIG1 0 ROOT
>>> 6 LIG126 RESIDUE 4 A LIG1 0 ROOT
>>> 7 LIG131 RESIDUE 4 A LIG1 0 ROOT
>>> 8 LIG136 RESIDUE 4 A LIG1 0 ROOT
>>> 9 H2O41 RESIDUE 4 A H2O 0 ROOT
>>> 10 H2O44 RESIDUE 4 A H2O 0 ROOT
>>>
>>> }
>>>
>>> ( this file was used for trial, so this is not hydrate structure )
>>>
>>> Then, I got this topology file {
>>>
>>> ; The force field files to be included
>>> #include "ffHYDRATE_A.itp"
>>>
>>> [ moleculetype ]
>>> ; name nrexcl
>>> ch4h2o_4.pdb 3
>>>
>>> [ atoms ]
>>> ; nrtype resnr residu atom cgnrcharge mass
>>> 1opls_138 1 LIG C1 -0.45880 12.01100 ;
>>> -0.4588000
>>> 2opls_140 1 LIG H1 0.11470 1.00800 ;
>>> -0.3441000
>>> 3opls_140 1 LIG H1 0.11470 1.00800 ;
>>> -0.2294000
>>> 4opls_140 1 LIG H1 0.11470 1.00800 ;
>>> -0.1147000
>>> 5opls_140 1 LIG H1 0.11470 1.00800 ;
>>> 0.000
>>> :
>>> 41 O?? 9 H2O O9 -1.17940 15.99940 ;
>>> -1.1794000
>>> 42opls_435 9 H2O H 10 0.58970 1.00800 ;
>>> -0.5897000
>>> 43opls_435 9 H2O H 11 0.58970 1.00800 ;
>>> 0.000
>>> 44 O??10 H2O O 12 -1.17940 15.99940 ;
>>> -1.1794000
>>> 45opls_43510 H2O H 13 0.58970 1.00800 ;
>>> -0.5897000
>>> 46opls_43510 H2O H 14 0.58970 1.00800 ;
>>> 0.000
>>> ; total molecule charge = 0.000
>>>
>>> [ bonds ]
>>> ; ai aj funct b0 kb
>>> 1 2 1 0.10900 284512. ; C- H
>>> 1 3 1 0.10900 284512. ; C- H
>>> 1 4 1 0.10900 284512. ; C- H
>>> 1 5 1 0.10900 284512. ; C- H
>>> :
>>>4142; O- H
>>
[gmx-users] bash: /home/linux/installation/gromacs/bin/gmx_mpi: cannot execute binary file
Dear gromacs users, export SOFT=$HOME/installation export CPPFLAGS="-I$SOFT/include" export LDFLAGS="-L$SOFT/lib" export PATH="$PATH":$SOFT/bin tar xvf cmake-3.6.1.tar.gz cd ../cmake-3.6.1. ./configure --prefix=$SOFT make make install tar xvzf gromacs-5.1.3.tar.gz cd ../gromacs-5.1.3 mkdir build cd build cmake .. -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON -DGMX_MPI=ON -DGMX_GPU=ON -DCMAKE_INSTALL_PRIFFIX=$SOFT make make check make install source /home/linux/installation/gromacs/bin/GMXRC *** The GMXRC file is as follows: # This is a convenience script to determine which # type of shell you have, and then run GMXRC.[csh|bash|zsh] # from the Gromacs binary directory. # If you only use one shell you can copy that GMXRC.* instead. # only csh/tcsh set the variable $shell (note: lower case!) # but check for the contents to be sure, since some environments may # set it also for other shells echo $shell | grep -q csh && goto CSH # if we got here, shell is bsh/bash/zsh/ksh . /home/linux/installation/gromacs/bin/GMXRC.bash return # csh/tcsh jump here CSH: source /home/linux/installation/gromacs/bin/GMXRC.csh ~ ~ ~ ~ ~ "GMXRC" 18L, 594C I use following commands: source /home/linux/installation/gromacs/bin/GMXRC gmx_mpi But, I encountered with: bash: /home/linux/installation/gromacs/bin/gmx_mpi: cannot execute binary file In /home/linux/installation/gromacs/bin, I checked executablity of gmx_mpi file: -rwxr-xr-x 1 linux linux3378 2016-07-13 05:56 demux.pl* -rwxr-xr-x 1 linux linux149700 2016-07-14 16:12 gmx-completion.bash* -rwxr-xr-x 1 linux linux41 2016-09-04 04:44 gmx-completion-gmx_mpi.bash* -rwxr-xr-x 1 linux linux275213 2016-09-04 04:44 gmx_mpi* -rwxr-xr-x 1 linux linux594 2016-11-29 03:42 GMXRC* -rwxr-xr-x 1 linux linux2758 2016-11-29 03:43 GMXRC.bash* -rwxr-xr-x 1 linux linux2995 2016-09-04 02:53 GMXRC.csh* -rwxr-xr-x 1 linux linux118 2016-09-04 02:53 GMXRC.zsh* -rwxr-xr-x 1 linux linux8217 2016-07-13 05:56 xplor2gmx.pl* I used chmod 777 *.*. After that -rwxrwxrwx 1 linux linux 3378 2016-07-13 05:56 demux.pl* -rwxrwxrwx 1 linux linux 149700 2016-07-14 16:12 gmx-completion.bash* -rwxrwxrwx 1 linux linux 41 2016-09-04 04:44 gmx-completion-gmx_mpi.bash* -rwxrwxrwx 1 linux linux 275213 2016-09-04 04:44 gmx_mpi* -rwxr-xr-x 1 linux linux594 2016-11-29 03:42 GMXRC* -rwxrwxrwx 1 linux linux 2758 2016-11-29 03:43 GMXRC.bash* -rwxrwxrwx 1 linux linux 2995 2016-09-04 02:53 GMXRC.csh* -rwxrwxrwx 1 linux linux118 2016-09-04 02:53 GMXRC.zsh* -rwxrwxrwx 1 linux linux 8217 2016-07-13 05:56 xplor2gmx.pl* After using the following commands: source /home/linux/installation/gromacs/bin/GMXRC gmx_mpi Again, I encountered with: bash: /home/linux/installation/gromacs/bin/gmx_mpi: cannot execute binary file Any help will be highly appreciated. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
Re: [gmx-users] Neighbor searching artifacts in permittivity when using shift
Hi Julian, unfortunately I can't answer you question regarding the neighbour search algorithm. However, it should be noted that there are alternative mdp parameters available for Martini using the Verlet cutoff-scheme, made specifically for gromacs 5. Would you be willing to try those? You can find them here: http://cgmartini.nl/index.php/force-field-parameters/input-parameters. Particularly the new-rf settings should be applicable. Cheers, Peter On 23-11-16 13:19, Julian Michalowsky wrote: > Hi, > > I am using gromacs 5.1.0 with the Martini force field. When trying to > reproduce some data regarding the 2010 Martini polarizable water model, I > noticed that it is affected by the values of rlist and nstlist. In the > reference work, the following parameters are used: > > cutoff-scheme=group > nstlist=5 > rlist=1.2 > > vdwtype=shift > rvdw=1.2 > rvdw-switch=0.9 > > coulombtype=shift > rcoulomb=1.2 > rcoulomb-switch=0.0 > > Along with this, Berendsen weak coupling schemes were used. I myself on the > other hand use the v-rescale thermostat and parrinello-rahman barostat, but > I can reproduce the reference data if I use the respective values for rlist > and nstlist. > > What I did: In one set of simulations, I varied rlist=1.20, 1.22,...,1.40 > and kept nstlist=1. In another set, I set rlist=1.20 and varied > nstlist=1,2,...,10. For each simulation, I calculated the permittivity > using gmx dipoles. Simulations are each 100ns NPT production runs and > sufficiently equilibrated; boxes contain 2797 polarizable water beads (and > nothing else). > > What I expected: No variation in the first set of simulations, as the > smallest value for rlist is still >= the largest interaction cutoff, and I > update the neighbor lists every time step (nstlist=1). I expect some > variations when changing the value of nstlist, though, and keeping > rlist=rvdw=rcoulomb. > > What I found: Variations of the measured permittivity in both simulation > sets (monotonous trends). The permittivity was even stronger influenced by > variations of rlist. > > What I am wondering about is why rlist influences the data, despite rlist >> = rvdw and nstlist=1, and if this should be the case. If so, there is some > conceptual thing I don't quite understand about how the group neighbor list > implementation in Gromacs works, and I kindly ask for an explanation. If > not, then I guess there is something going on that shouldn't be, or I made > a different mistake. In any case, I require some assistance on this one. > > On a sidenote: I know that the 'shift' statement is deprecated, but it > worked for me using different Gromacs versions, including 5.0.5 and 5.1.0. > Trying to use the potential modifier force-switch instead results in > immediate system crashes after minimization, so they are probably not 100% > interchangable (which is what I thought they were supposed to be). > > Thanks a lot in advance for your help. > > Kind Regards, > Julian Michalowsky -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
Re: [gmx-users] trjconv
Dear Apramita, Unfortunately, the short answer is that you need to think it through. What is being calculated, and how is the trajectory information affected by trjconv? If you for instance apply trjconv -fit rot+trans prior to RDF calculations, you might influence the results. Kind regards, Erik > On 29 Nov 2016, at 07:36, Apramita Chand wrote: > > Dear Justin,Gregory and Erik, > I'd asked earlier whether trjconv might change calculation of > properties.For diffusion probably, I could avoid applying trjconv before > analysis. For RDF, I checked before and after trjconv, there is a slight > difference in the RDFs. For instance , I'm studying a peptide-water-urea > system . On increasing concentration of urea, before I apply trjconv , the > interaction decreases . After applying trjconv , it increases slightly. > But how do I know for sure whether I should apply it or not? > Say I calculate properties like RDF,RMSD, etc after applying trjconv and > properties like diffusion,lifetimes without trjconv ; would that be right? > My peptide isn't broken or anything . It just seems to be partially out of > the box. > > Please advise. > > > Regards, > Apramita > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a > mail to gmx-users-requ...@gromacs.org. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
