Re: [gmx-users] regression test errors
Hi All, Any hints/help much appreciated why am getting regression tests failure. Also to mention I think thread-mpi was not installed as I got an error saying "MPI is not compatible with thread-MPI. Disabling thread-MPI". How to check the compatibility? Thanks. best regards, D On Sun, Oct 20, 2019 at 2:58 AM Dave M wrote: > Hi All, > > I am trying to install gromacs2019.4 with: > cmake .. -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=on > -DGMX_MPI=on -DGMX_GPU=on > -DCMAKE_INSTALL_PREFIX=/usr/local/gromacs/gromacs2019_4 > -DGMX_FFT_LIBRARY=fftw3 -DCMAKE_BUILD_TYPE=Debug > > But 5 tests (41 to 46) were failed copied below: > > > The following tests FAILED: > > 41 - regressiontests/simple (Failed) > > 42 - regressiontests/complex (Failed) > > 43 - regressiontests/kernel (Failed) > > 44 - regressiontests/freeenergy (Failed) > > 45 - regressiontests/rotation (Failed) > > Errors while running CTest > > CMakeFiles/run-ctest-nophys.dir/build.make:57: recipe for target > 'CMakeFiles/run-ctest-nophys' failed > > make[3]: *** [CMakeFiles/run-ctest-nophys] Error 8 > > CMakeFiles/Makefile2:1392: recipe for target > 'CMakeFiles/run-ctest-nophys.dir/all' failed > > make[2]: *** [CMakeFiles/run-ctest-nophys.dir/all] Error 2 > > CMakeFiles/Makefile2:1172: recipe for target 'CMakeFiles/check.dir/rule' > failed > > make[1]: *** [CMakeFiles/check.dir/rule] Error 2 > > Makefile:626: recipe for target 'check' failed > make: *** [check] Error 2 > > Not sure what could be wrong. Just to add I get some error/warning during > installation which says "MPI is not compatible with thread-MPI. Disabling > thread-MPI". I am using -DGMX_MPI=on and to have openMPI on ubuntu 18.04 I > used "sudo apt-get install openmpi-bin openmpi-common libopenmpi-dev" > > Please let me know how I can fix this. > > best regards, > D > > -- 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] Reg: Zinc ion gets displaced during Protein-Zn-Ligand simulation
Dear Amit, Yes, you need to correct the atom number in the "zn.itp" file in your case. >From your co-ordinate file, it is clear that in order to restrain Zn atom you need to put restraint potential on atom number corresponding to Zn atom which is 4265 in your case instead of 2220. I think this should fix the problem in your case. Try it and let me know if the problem persists. Thank you. On Tue, Oct 22, 2019 at 1:12 PM Amit Jaiswal wrote: > Dear Jorden, > > Thanks for your reply. As you have suggested, i found there is a mismatch > of the atom number in the zn.itp file and the .gro file. I have included > few residues of .gro file for your convenience. > > What i understand is that I have to rename the zn.itp file with residue > no. 4265 and not 2220. Please correct me if I am wrong. > > And also you suggested me to "minimize the system very carefully". What do > you mean by this? Should i use lesser minimisation steps ? > > Thanks for your time and efforts. > > With kind regards, > Amit > > 391THR HG22 4260 4.897 5.356 3.136 > 391THR HG23 4261 4.889 5.247 2.993 > 391THR C 4262 4.600 5.071 3.244 > 391THR OT1 4263 4.599 5.012 3.355 > 391THR OT2 4264 4.496 5.082 3.173 > 392ZN ZN 4265 7.278 6.612 5.838 > 393NAD PA 4266 6.217 7.359 2.802 > 393NAD O1A 4267 6.090 7.410 2.863 > 393NAD O2A 4268 6.337 7.451 2.808 > 393NAD O5B 4269 6.185 7.331 2.647 > 393NAD C5B 4270 6.082 7.233 2.620 > > > > 19.10.2019, 21:53, "Jorden Cabal" : > > Dear Amit, > Your files look correct to me. If "2220" atom in your coordinate file is > the "Zn" atom, it should not be displaced because, from your mdp file and > topology setting you have restrained all the heavy atoms of Protein, Nad > and Zn. I don't understand why it is happening. Even the restraining force > you are taking is good enough. > I suggest you to check if the atom number 2220 in the co-ordinate file > (.gro file) is Zn atom or not? If it is not then you have wrongly selected > atom number for restraining. Also, if you are following the standard > tutorial for energy minimization which do not restrain any atom, I suggest > you to check the position of Zn atom in structure you get after energy > minimization. If the location of Zn ion is changed during the EM, then you > will need to minimize the system very carefully. > Hope this will fix your issue. > Thank you > -- > 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. -- 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] setting up osmotic gradient across bilayer.
Your system has a periodic boundary condition applied, so if you have a single bilayer then all the water is part of the same water pool. So what you observed is entirely consistent with the expected behaviour; removing some waters leaves a void, which the remaining waters will then move to fill. A search of the literature is the best way to find out the methods of introducing osmotic pressure across the bilayer, and which of the methods might be applicable to what you are doing. What do you mean by "uncertainties in position of some water molecules"? Provide some screen shots (upload them somewhere on the internet for people to access) to show what you are referring to. Catch ya, Dr. Dallas Warren Drug Delivery, Disposition and Dynamics Monash Institute of Pharmaceutical Sciences, Monash University 381 Royal Parade, Parkville VIC 3052 dallas.war...@monash.edu - When the only tool you own is a hammer, every problem begins to resemble a nail. On Wed, 23 Oct 2019 at 05:29, Yogesh Sharma wrote: > Hello users > > I am trying to check water transport through a membrane protein. I ran > simulation for 10 ns. In first attempt I couldn't see significant transport > through protein although pore was filled. I hypothesized it could be due to > osmotic equilibrium. so in my next mdrun I deleted all water molecules > between z coordinate 0 to 1.2 A. Unexpectedly whole set up shifted down to > fill up empty spaces left by water molecule deletion. Although I got some > water molecules transporting through bilayer but in opposite direction. now > i am confused if its artifact or protein is solely exporter. > My query is how can i set up a osmotic potential across bilayer > effectively? > During visual trajectory analysis by vmd, in sequential frame I observed > uncertainities in position of some water molecules (even across bilayer) . > Does it mean my system has crashed? > > > your guidance will be highly appreciated. > thank you in advance. > -- > 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.
Re: [gmx-users] supercell
http://manual.gromacs.org/documentation/current/onlinehelp/gmx-genconf.html ? Catch ya, Dr. Dallas Warren Drug Delivery, Disposition and Dynamics Monash Institute of Pharmaceutical Sciences, Monash University 381 Royal Parade, Parkville VIC 3052 dallas.war...@monash.edu - When the only tool you own is a hammer, every problem begins to resemble a nail. On Wed, 23 Oct 2019 at 03:09, Alex wrote: > Dear all, > I have a gromacs trajectory for which I need to generate supercell of its > last 5ns. The supercell needs to be two times larger than the initial cell > from each side. I wonder if there is a tools available in gromacs for doing > that? > > Regards, > Alex > -- > 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.
[gmx-users] setting up osmotic gradient across bilayer.
Hello users I am trying to check water transport through a membrane protein. I ran simulation for 10 ns. In first attempt I couldn't see significant transport through protein although pore was filled. I hypothesized it could be due to osmotic equilibrium. so in my next mdrun I deleted all water molecules between z coordinate 0 to 1.2 A. Unexpectedly whole set up shifted down to fill up empty spaces left by water molecule deletion. Although I got some water molecules transporting through bilayer but in opposite direction. now i am confused if its artifact or protein is solely exporter. My query is how can i set up a osmotic potential across bilayer effectively? During visual trajectory analysis by vmd, in sequential frame I observed uncertainities in position of some water molecules (even across bilayer) . Does it mean my system has crashed? your guidance will be highly appreciated. thank you in advance. -- 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] Fatal Error when launching gromacs 2019.2 on GPU.
Hi, Can you please file an issue on redmine.gromacs.org with the description you gave here? Thanks, -- Szilárd On Thu, Oct 17, 2019 at 5:01 PM Artem Shekhovtsov wrote: > Hello! > Problem: The launch of mdrun that does not require video cards exit with > fatal error if at least one video card is busy on the host at that time. > gmx mdrun -deffnm test -ntmpi 1 -ntomp 1 -nb cpu -bonded cpu > --- > Program: gmx mdrun, version 2019.2 > Source file: src/gromacs/gpu_utils/gpu_utils.cu (line 100) > > Fatal error: > cudaFuncGetAttributes failed: all CUDA-capable devices are busy or > unavailable > > For more information and tips for troubleshooting, please check the GROMACS > website at http://www.gromacs.org/Documentation/Errors > --- > > I have this error in gromacs version 2019.2, 2019.3, 2020.beta. > Version - 2018.6 is not affected. > All version builds with the same flags. > > Archive with log files and gromacs build files > > https://drive.google.com/file/d/1ahn7S69CU5yvAPlLWHryXmMzcGfdWVxP/view?usp=sharing > > > I would appreciate any help. > > Thanks, > Artem Shekhovtsov. > -- > 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.
[gmx-users] supercell
Dear all, I have a gromacs trajectory for which I need to generate supercell of its last 5ns. The supercell needs to be two times larger than the initial cell from each side. I wonder if there is a tools available in gromacs for doing that? Regards, Alex -- 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] GROMACS showing error
Hi, Please direct GROMACS usage questions to the users' list. Replying there, make sure you are subscribed and continue the conversation there. The issue is that you requested static library detection, but the hwloc library dependencies are not correctly added to the GROMACS link dependencies. There are a few workarounds: - avoid -DGMX_PREFER_STATIC_LIBS=ON - use dynamic libs for hwloc (e.g. passing -DHWLOC_hwloc_LIBRARY manually) - if you prefer to stick to statically linked external libraries and the above don't work our, you can turn off hwloc support (-DGMX_HWLOC=OFF) Cheers, -- Szilárd On Fri, Oct 18, 2019 at 11:09 PM Shradheya R.R. Gupta < shradheyagu...@gmail.com> wrote: > Respected sir, > > While installing Gromacs 2019.4 with GPU+MPI I got the error at linking > of MPI. > > *commands:-* > > mkdir build > > cd build > > cmake .. -DREGRESSIONTEST_DOWNLOAD=ON -DGMX_OPENMP=ON -DGMX_GPU=ON > -DGMX_BUILD_OWN_FFTW=ON -DGMX_PREFER_STATIC_LIBS=ON > -DCMAKE_BUILD_TYPE=Release -DCMAKE_INSTALL_PREFIX= -DGMX_MPI=ON > -DGMX_BUILD_UNITTESTS=ON -DCMAKE_C_COMPILER=MPICC > -DCMAKE_CXX_COMPILER=mpicxx > > make (completed successfully) > > sudo make install > > After 98% completion it showed the error > > [image: IMG_20191017_191549.jpg] > > > Sir, please suggest how can I resolve it, eagerly waiting for your reply. > Thank you > > Shradheya R.R. Gupta > Bioinformatics Infrastructure Facility- DBT - Government of India > University of Rajasthan,India > -- 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] Fatal error: no domain decomposition
Hi Justin, thanks a lot. I followed the link and modify rcon accordingly. The problem was fixed. Thank you once again. Cheers, /P El sáb., 19 oct. 2019 a las 16:34, Justin Lemkul () escribió: > > > On 10/18/19 6:35 AM, Patricia Saenz Méndez wrote: > > Hi! > > I am trying to run a simple MD simulation as usual, but with this system > I > > have got the same error message: > > > > > > > > > > > > > > *Fatal error:There is no domain decomposition for 160 ranks that is > > compatible with thegiven box and a minimum cell size of 1.02425 nmChange > > the number of ranks or mdrun option -rcon or -dds or your > LINCSsettingsLook > > in the log file for details on the domain decomposition* > > Please consult > > http://manual.gromacs.org/current/user-guide/run-time-errors.html#there-is-no-domain-decomposition-for-n-ranks-that-is-compatible-with-the-given-box-and-a-minimum-cell-size-of-x-nm > > One cannot decompose any given system over any arbitrary number of > processors. > > -Justin > > -- > == > > Justin A. Lemkul, Ph.D. > Assistant Professor > Office: 301 Fralin Hall > Lab: 303 Engel Hall > > Virginia Tech Department of Biochemistry > 340 West Campus Dr. > Blacksburg, VA 24061 > > jalem...@vt.edu | (540) 231-3129 > http://www.thelemkullab.com > > == > > -- > 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.
[gmx-users] Tabulate potential
Dear All, I am reading up about the tabulation table. I was wondering, how does GROMACS deal with periodic structure when the table is tabulated since PME still not available in my version? Also is the new version of GROMACS can do user-PME? Thank you very much. Best regards, Ben -- 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] surface energy for polymer boxes
Dear users, I have a question. I simulated different box with a polymer (PVDF) and water/salt (NaCl) solution. I would like to know if there's a method to calculate a value of a surface energy of my polymer. I tried to use the command gmx energy for the calculation of the surface tension, after two equilibration (steepest descent and conjugate gradient), but I don't understand exactly values I achieve and why in some case they are negative. I wait for a response best whishes Maria Luisa Maria Luisa Perrotta Ph.D Student, CNR-ITM via P.Bucci, 87036 Rende (Cs) Italy email: ml.perro...@itm.cnr.it -- 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] Frozen group moves!
Hi, Thanks for the response. On Tue, Oct 22, 2019 at 02:04 David van der Spoel wrote: > Den 2019-10-21 kl. 21:24, skrev Alex: > > Dear all, > > I freeze a group in my system in all directions as normal: > > freezegrps = GR > > freezedim= Y Y Y > > So, I was expecting that the coordinates and velocities do not get > updated > > during the simulation, however, here is just part of in.gro and out.gro > in > > which the coordinates and velocity components have changed. > > #Y #Z #Vx #Vy #Vz > >#Y #Z #Vx #Vy #Vz > >0.271 0.049 0. 0. 0.| 0.271 > > 0.050 0. 0. -0.0637 > >0.249 0.020 0. 0. 0.| 0.249 > > 0.020 0. 0. 0.1823 > >0.251 0.490 0. 0. 0.| 0.251 > > 0.490 0. 0. -0.6805 > >0.228 0.524 0. 0. 0.| 0.228 > > 0.524 0. 0. -0.1568 > >0.251 0.055 0. 0. 0.| 0.251 > > 0.055 0. 0. -0.4114 > >0.369 17.054 0. 0. 0.| 0.369 > > 17.055 0. 0. -0.5276 > >0.390 0.272 0. 0. 0.| 0.390 > > 0.273 0. 0. -0.2386 > >0.184 0.444 0. 0. 0.| 0.184 > > 0.444 0. 0. -0.1694 > >0.365 0.444 0. 0. 0.| 0.365 > > 0.444 0. 0. 0.1299 > >0.361 0.553 0. 0. 0.| 0.361 > > 0.554 0. 0. -0.5277 > > > > Anybody knows what might be the reason and how one can avoid that to > happen? > > > > Regards, > > Alex > > > Do you have pressure coupling turned on? > Alternatively, are the frozen coordinates part of a compound that is > constrained? > Both of these could cause this. No, the simulation is in NVT ensemble by which I am trying to heat up the system from room temperature to 443 K. However before heating, the system had been equlibrated for 1 ns NVT and 2 ns NPT (1ns berendsen and 1 ns parrinello rahman) by semi-isotropic. In equilibration everything was fine. No it isn’t, the frozen group is not constrained. Regards, Alrx > > > -- > David van der Spoel, Ph.D., Professor of Biology > Head of Department, Cell & Molecular Biology, Uppsala University. > Box 596, SE-75124 Uppsala, Sweden. Phone: +46184714205. > http://www.icm.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. > -- 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] Frozen group moves!
Den 2019-10-21 kl. 21:24, skrev Alex: Dear all, I freeze a group in my system in all directions as normal: freezegrps = GR freezedim= Y Y Y So, I was expecting that the coordinates and velocities do not get updated during the simulation, however, here is just part of in.gro and out.gro in which the coordinates and velocity components have changed. #Y #Z #Vx #Vy #Vz #Y #Z #Vx #Vy #Vz 0.271 0.049 0. 0. 0.| 0.271 0.050 0. 0. -0.0637 0.249 0.020 0. 0. 0.| 0.249 0.020 0. 0. 0.1823 0.251 0.490 0. 0. 0.| 0.251 0.490 0. 0. -0.6805 0.228 0.524 0. 0. 0.| 0.228 0.524 0. 0. -0.1568 0.251 0.055 0. 0. 0.| 0.251 0.055 0. 0. -0.4114 0.369 17.054 0. 0. 0.| 0.369 17.055 0. 0. -0.5276 0.390 0.272 0. 0. 0.| 0.390 0.273 0. 0. -0.2386 0.184 0.444 0. 0. 0.| 0.184 0.444 0. 0. -0.1694 0.365 0.444 0. 0. 0.| 0.365 0.444 0. 0. 0.1299 0.361 0.553 0. 0. 0.| 0.361 0.554 0. 0. -0.5277 Anybody knows what might be the reason and how one can avoid that to happen? Regards, Alex Do you have pressure coupling turned on? Alternatively, are the frozen coordinates part of a compound that is constrained? Both of these could cause this. -- David van der Spoel, Ph.D., Professor of Biology Head of Department, Cell & Molecular Biology, Uppsala University. Box 596, SE-75124 Uppsala, Sweden. Phone: +46184714205. http://www.icm.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.
