Re: [gmx-users] Free energy calculation using inter-molecular bonded interaction
Thanks, Justin. I uploaded .tpr files that runs on one core(no error) and multiple cores(error occurred) below. http://redmine.gromacs.org/issues/1820 I hope that you give me any comments about that problem. Bests, Atsutoshi 2015/09/03 23:00、Justin Lemkul <jalem...@vt.edu> のメール： > > > On 9/3/15 9:14 AM, Atsutoshi Okabe wrote: >> Thanks, Justin. >> I tried turning [bonds], [angles], [dihedrals] interaction on one-by-one. >> However, same errors occurred in all cases. >> Also, I tried the calculation on 1 cpu using the following command and the >> error did not occur! >> (that means I did not use parallelization) >> gmx_mpi mdrun -deffnm equil$LAMBDA # 1 cpu >> > > Well, here you're invoking an MPI-enabled mdrun without specifying a core > count (-nt) so please make sure (from the .log file) that you are, in fact, > only using one core. > >> So, I am wondering if the calculation using both >> [intermolecular-interactions] tool and parallelization can not work and that >> causes the error messages below. >> [mpiexec@leon304] HYDT_bscu_wait_for_completion >> (./tools/bootstrap/utils/bscu_wait.c:101): one of the processes terminated >> badly; aborting >> [mpiexec@leon304] HYDT_bsci_wait_for_completion >> (./tools/bootstrap/src/bsci_wait.c:18): bootstrap device returned error >> waiting for completion >> [mpiexec@leon304] HYD_pmci_wait_for_completion >> (./pm/pmiserv/pmiserv_pmci.c:521): bootstrap server returned error waiting >> for completion >> [mpiexec@leon304] main (./ui/mpich/mpiexec.c:548): process manager error >> waiting for completion >> >> I used the following command for parallelization >> mpirun -np 8 gmx_mpi mdrun -deffnm equil$LAMBDA # 8cpus >> > > Sounds buggy, but I routinely run my calculations with intermolecular > interactions over 32 cores, so it's not inherently a parallelization problem. > Could be something unique to your setup. Please file a bug report > onredmine.gromacs.org with this information and provide a .tpr file of a > system that runs on one core but fails in parallel. > > -Justin > >> >> Bests, >> Atsutoshi >> >> 2015/09/03 5:42、Justin Lemkul <jalem...@vt.edu> のメール： >> >>> >>> >>> On 9/2/15 10:21 AM, Atsutoshi Okabe wrote: >>>> I mean that the entire [intermolecular_interaction] directive were >>>> commented out below; >>>> ;[ intermolecular-interactions ] >>>> >> I tried turning [bonds] or [angles] or [dihedrals] interaction on one-by-one. >> However, same errors occurred in all cases. >> Then, I tried the calculation on 1cpu using the following command and the >> error did not occur! >> (that means I do not use parallelization) >> gmx_mpi mdrun -deffnm equil$LAMBDA # 1 cpu >> >> So, I am wondering if the calculation using both >> [intermolecular-interactions] tool and parallelization can not work and that >> causes the error messages. >> [mpiexec@leon304] HYDT_bscu_wait_for_completion >> (./tools/bootstrap/utils/bscu_wait.c:101): one of the processes terminated >> badly; aborting >> [mpiexec@leon304] HYDT_bsci_wait_for_completion >> (./tools/bootstrap/src/bsci_wait.c:18): bootstrap device returned error >> waiting for completion >> [mpiexec@leon304] HYD_pmci_wait_for_completion >> (./pm/pmiserv/pmiserv_pmci.c:521): bootstrap server returned error waiting >> for completion >> [mpiexec@leon304] main (./ui/mpich/mpiexec.c:548): process manager error >> waiting for completion >> >> I use the following command to use parallelization >> mpirun -np 8 gmx_mpi mdrun -deffnm equil$LAMBDA # 8cpus >>> >>>> ;[ bonds ] >>>> ;411 3173 6 0.55 2090 >>>> >>>> ;[ angles ] >>>> ;411 3173 3152 1 164.5 20.9 >>>> ;409 411 3173 1 122.3 20.9 >>>> >>>> ;[ dihedrals ] >>>> ;409 411 3173 3152 2 12.0 20.9 >>>> ;407 409 411 3173 2 75.6 20.9 >>>> ;411 3173 3152 3144 2 -126.0 20.9 >>>> >>>> I checked global atom number in .gro file of protein-ligand complex. It >>>> looks no problem. >>>> (407, 409 and 411 are atom number of protein, 3172, 3144 and 3152 are >>>> atom number of ligand in gro file of complex) >>>> Curiously, this error occurs when the vdW interaction between ligand and >>>> the environment becomes to turn-off(it means Lambda=0.7~1.0). >>>> Conversely, the calculations were finished normally when the vdW >&g
Re: [gmx-users] Free energy calculation using inter-molecular bonded interaction
Thanks, Justin. I tried turning [bonds], [angles], [dihedrals] interaction on one-by-one. However, same errors occurred in all cases. Also, I tried the calculation on 1 cpu using the following command and the error did not occur! (that means I did not use parallelization) gmx_mpi mdrun -deffnm equil$LAMBDA # 1 cpu So, I am wondering if the calculation using both [intermolecular-interactions] tool and parallelization can not work and that causes the error messages below. [mpiexec@leon304] HYDT_bscu_wait_for_completion (./tools/bootstrap/utils/bscu_wait.c:101): one of the processes terminated badly; aborting [mpiexec@leon304] HYDT_bsci_wait_for_completion (./tools/bootstrap/src/bsci_wait.c:18): bootstrap device returned error waiting for completion [mpiexec@leon304] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:521): bootstrap server returned error waiting for completion [mpiexec@leon304] main (./ui/mpich/mpiexec.c:548): process manager error waiting for completion I used the following command for parallelization mpirun -np 8 gmx_mpi mdrun -deffnm equil$LAMBDA # 8cpus Bests, Atsutoshi 2015/09/03 5:42、Justin Lemkul <jalem...@vt.edu> のメール： > > > On 9/2/15 10:21 AM, Atsutoshi Okabe wrote: >> I mean that the entire [intermolecular_interaction] directive were commented >> out below; >> ;[ intermolecular-interactions ] >> I tried turning [bonds] or [angles] or [dihedrals] interaction on one-by-one. However, same errors occurred in all cases. Then, I tried the calculation on 1cpu using the following command and the error did not occur! (that means I do not use parallelization) gmx_mpi mdrun -deffnm equil$LAMBDA # 1 cpu So, I am wondering if the calculation using both [intermolecular-interactions] tool and parallelization can not work and that causes the error messages. [mpiexec@leon304] HYDT_bscu_wait_for_completion (./tools/bootstrap/utils/bscu_wait.c:101): one of the processes terminated badly; aborting [mpiexec@leon304] HYDT_bsci_wait_for_completion (./tools/bootstrap/src/bsci_wait.c:18): bootstrap device returned error waiting for completion [mpiexec@leon304] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:521): bootstrap server returned error waiting for completion [mpiexec@leon304] main (./ui/mpich/mpiexec.c:548): process manager error waiting for completion I use the following command to use parallelization mpirun -np 8 gmx_mpi mdrun -deffnm equil$LAMBDA # 8cpus > >> ;[ bonds ] >> ;411 3173 6 0.55 2090 >> >> ;[ angles ] >> ;411 3173 3152 1 164.5 20.9 >> ;409 411 3173 1 122.3 20.9 >> >> ;[ dihedrals ] >> ;409 411 3173 3152 2 12.0 20.9 >> ;407 409 411 3173 2 75.6 20.9 >> ;411 3173 3152 3144 2 -126.0 20.9 >> >> I checked global atom number in .gro file of protein-ligand complex. It >> looks no problem. >> (407, 409 and 411 are atom number of protein, 3172, 3144 and 3152 are atom >> number of ligand in gro file of complex) >> Curiously, this error occurs when the vdW interaction between ligand and the >> environment becomes to turn-off(it means Lambda=0.7~1.0). >> Conversely, the calculations were finished normally when the vdW interaction >> remains(it means Lambda=0.0~0.7). >> > > I've never tried using [bonds] in this context; the pull code is a better > approach. > > Perhaps there's an issue with the negative dihedral? Have you tried turning > these interactions on one-by-one to see if there is a specific entry that > leads to a failure? That's the most surefire way to find it. > > -Justin > > -- > == > > Justin A. Lemkul, Ph.D. > Ruth L. Kirschstein NRSA Postdoctoral Fellow > > Department of Pharmaceutical Sciences > School of Pharmacy > Health Sciences Facility II, Room 629 > University of Maryland, Baltimore > 20 Penn St. > Baltimore, MD 21201 > > jalem...@outerbanks.umaryland.edu | (410) 706-7441 > http://mackerell.umaryland.edu/~jalemkul > > == > -- > 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] Free energy calculation using inter-molecular bonded interaction
I mean that the entire [intermolecular_interaction] directive were commented out below; ;[ intermolecular-interactions ] ;[ bonds ] ;411 3173 6 0.55 2090 ;[ angles ] ;411 3173 3152 1 164.5 20.9 ;409 411 3173 1 122.3 20.9 ;[ dihedrals ] ;409 411 3173 3152 2 12.0 20.9 ;407 409 411 3173 2 75.6 20.9 ;411 3173 3152 3144 2 -126.0 20.9 I checked global atom number in .gro file of protein-ligand complex. It looks no problem. (407, 409 and 411 are atom number of protein, 3172, 3144 and 3152 are atom number of ligand in gro file of complex) Curiously, this error occurs when the vdW interaction between ligand and the environment becomes to turn-off(it means Lambda=0.7~1.0). Conversely, the calculations were finished normally when the vdW interaction remains(it means Lambda=0.0~0.7). Bests, Atsutoshi 2015/09/02 6:25、Justin Lemkul <jalem...@vt.edu> のメール： > > > On 9/1/15 10:12 AM, Atsutoshi Okabe wrote: >> Thanks, Justin. >> I want to add restraint between protein and receptor using >> [intermolecular-interactions] section(not comment out [bonds], [angles] >> [dihedrals] lines)in new support tool of GROMACS 5.1. >> But I got the error below and I don’t know what causes the problem. >> > > I understand what you want to do; I tested this code before it was merged so > I certainly know how it works :) > > I'm seeking clarification on what you said before: > > You said: "I tried to comment out the lower row involving [ > intermolecular-interactions ] in the topology file and confirmed that the > calculation was finished normally." > > What does this mean? The last line *only* or the entire > [intermolecular_interactions] directive? "Lower row" is not clear. > > The simplest check is to make sure your global atom numbers are right; if > they aren't then the physics will of course be unsound. > > -Justin > >> Bests, >> Atsutoshi >> >> 2015/09/01 11:17、Justin Lemkul <jalem...@vt.edu> のメール： >> >>> >>> >>> On 8/31/15 11:20 AM, Atsutoshi Okabe wrote: >>>> Hi all, >>>> >>>> I have a question about how to use inter-molecular bonded interaction tool >>>> in GROMACS 5.1. >>>> I want to calculate binding free energy between protein and ligand adding >>>> harmonic restraint force to prevent the ligand from leaving the binding >>>> site when the native ligand-receptor interaction are turned off. >>>> >>>> So, I added [ intermolecular-interactions ] in complex topology file below. >>>> [ molecules ] >>>> ; Compoundnmols >>>> protein1 >>>> CRW3 >>>> ligand 1 >>>> SOL 11266 >>>> CL 5 >>>> >>>> [ intermolecular-interactions ] >>>> >>>> [ bonds ] >>>> 411 3173 6 0.55 2090 >>>> >>>> [ angles ] >>>> 411 3173 3152 1 164.5 20.9 >>>> 409 411 3173 1 122.3 20.9 >>>> >>>> [ dihedrals ] >>>> 409 411 3173 3152 2 12.0 20.9 >>>> 407 409 411 3173 2 75.6 20.9 >>>> 411 3173 3152 3144 2 -126.0 20.9 >>>> >>>> However, I got the following error. >>>> >>>> Reading file equil1.00.tpr, VERSION 5.1 (single precision) >>>> Changing nstlist from 10 to 40, rlist from 1 to 1 >>>> >>>> Using 8 MPI processes >>>> Using 1 OpenMP thread per MPI process >>>> >>>> Non-default thread affinity set probably by the OpenMP library, >>>> disabling internal thread affinity >>>> [proxy:0:0@leon304] HYDT_dmxu_poll_wait_for_event >>>> (./tools/demux/demux_poll.c:70): assert (!(pollfds[i].revents & ~POLLIN & >>>> ~POLLOUT & ~POLLHUP)) failed >>>> [proxy:0:0@leon304] main (./pm/pmiserv/pmip.c:387): demux engine error >>>> waiting for event >>>> [mpiexec@leon304] HYDT_bscu_wait_for_completion >>>> (./tools/bootstrap/utils/bscu_wait.c:101): one of the processes terminated >>>> badly; aborting >>>> [mpiexec@leon304] HYDT_bsci_wait_for_completion >>>> (./tools/bootstrap/src/bsci_wait.c:18): bootstrap device returned error >>>> waiting for completion >>>> [mpiexec@leon304] HYD_pmci_wait_for_completion >>>> (./pm/pmiserv/pmiserv_pmci.c:521): bootstrap server returned error waiting >>>> for completion >>>> [mpiexec@leon304] main (./ui/mpich/mpiexec.c:548): process man
Re: [gmx-users] Free energy calculation using inter-molecular bonded interaction
Thanks, Justin. I want to add restraint between protein and receptor using [intermolecular-interactions] section(not comment out [bonds], [angles] [dihedrals] lines)in new support tool of GROMACS 5.1. But I got the error below and I don’t know what causes the problem. Bests, Atsutoshi 2015/09/01 11:17、Justin Lemkul <jalem...@vt.edu> のメール： > > > On 8/31/15 11:20 AM, Atsutoshi Okabe wrote: >> Hi all, >> >> I have a question about how to use inter-molecular bonded interaction tool >> in GROMACS 5.1. >> I want to calculate binding free energy between protein and ligand adding >> harmonic restraint force to prevent the ligand from leaving the binding site >> when the native ligand-receptor interaction are turned off. >> >> So, I added [ intermolecular-interactions ] in complex topology file below. >> [ molecules ] >> ; Compoundnmols >> protein1 >> CRW3 >> ligand 1 >> SOL 11266 >> CL 5 >> >> [ intermolecular-interactions ] >> >> [ bonds ] >> 411 3173 6 0.55 2090 >> >> [ angles ] >> 411 3173 3152 1 164.5 20.9 >> 409 411 3173 1 122.3 20.9 >> >> [ dihedrals ] >> 409 411 3173 3152 2 12.0 20.9 >> 407 409 411 3173 2 75.6 20.9 >> 411 3173 3152 3144 2 -126.0 20.9 >> >> However, I got the following error. >> >> Reading file equil1.00.tpr, VERSION 5.1 (single precision) >> Changing nstlist from 10 to 40, rlist from 1 to 1 >> >> Using 8 MPI processes >> Using 1 OpenMP thread per MPI process >> >> Non-default thread affinity set probably by the OpenMP library, >> disabling internal thread affinity >> [proxy:0:0@leon304] HYDT_dmxu_poll_wait_for_event >> (./tools/demux/demux_poll.c:70): assert (!(pollfds[i].revents & ~POLLIN & >> ~POLLOUT & ~POLLHUP)) failed >> [proxy:0:0@leon304] main (./pm/pmiserv/pmip.c:387): demux engine error >> waiting for event >> [mpiexec@leon304] HYDT_bscu_wait_for_completion >> (./tools/bootstrap/utils/bscu_wait.c:101): one of the processes terminated >> badly; aborting >> [mpiexec@leon304] HYDT_bsci_wait_for_completion >> (./tools/bootstrap/src/bsci_wait.c:18): bootstrap device returned error >> waiting for completion >> [mpiexec@leon304] HYD_pmci_wait_for_completion >> (./pm/pmiserv/pmiserv_pmci.c:521): bootstrap server returned error waiting >> for completion >> [mpiexec@leon304] main (./ui/mpich/mpiexec.c:548): process manager error >> waiting for completion >> >> I tried to comment out the lower row involving [ intermolecular-interactions >> ] in the topology file and confirmed that the calculation was finished >> normally. >> (Of course, the ligand was leaving from the binding site when the >> ligand-receptor interaction are completely turned off.) >> Could you advice me how to solve this error? >> > > You mean when you comment out all of the intermolecular interactions, or > literally just the last line. If the latter, then you've found your problem. > > -Justin > > -- > == > > Justin A. Lemkul, Ph.D. > Ruth L. Kirschstein NRSA Postdoctoral Fellow > > Department of Pharmaceutical Sciences > School of Pharmacy > Health Sciences Facility II, Room 629 > University of Maryland, Baltimore > 20 Penn St. > Baltimore, MD 21201 > > jalem...@outerbanks.umaryland.edu | (410) 706-7441 > http://mackerell.umaryland.edu/~jalemkul > > == > -- > 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] Free energy calculation using inter-molecular bonded interaction
Hi all, I have a question about how to use inter-molecular bonded interaction tool in GROMACS 5.1. I want to calculate binding free energy between protein and ligand adding harmonic restraint force to prevent the ligand from leaving the binding site when the native ligand-receptor interaction are turned off. So, I added [ intermolecular-interactions ] in complex topology file below. [ molecules ] ; Compoundnmols protein1 CRW3 ligand 1 SOL 11266 CL 5 [ intermolecular-interactions ] [ bonds ] 411 3173 6 0.55 2090 [ angles ] 411 3173 3152 1 164.5 20.9 409 411 3173 1 122.3 20.9 [ dihedrals ] 409 411 3173 3152 2 12.0 20.9 407 409 411 3173 2 75.6 20.9 411 3173 3152 3144 2 -126.0 20.9 However, I got the following error. Reading file equil1.00.tpr, VERSION 5.1 (single precision) Changing nstlist from 10 to 40, rlist from 1 to 1 Using 8 MPI processes Using 1 OpenMP thread per MPI process Non-default thread affinity set probably by the OpenMP library, disabling internal thread affinity [proxy:0:0@leon304] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:70): assert (!(pollfds[i].revents & ~POLLIN & ~POLLOUT & ~POLLHUP)) failed [proxy:0:0@leon304] main (./pm/pmiserv/pmip.c:387): demux engine error waiting for event [mpiexec@leon304] HYDT_bscu_wait_for_completion (./tools/bootstrap/utils/bscu_wait.c:101): one of the processes terminated badly; aborting [mpiexec@leon304] HYDT_bsci_wait_for_completion (./tools/bootstrap/src/bsci_wait.c:18): bootstrap device returned error waiting for completion [mpiexec@leon304] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:521): bootstrap server returned error waiting for completion [mpiexec@leon304] main (./ui/mpich/mpiexec.c:548): process manager error waiting for completion I tried to comment out the lower row involving [ intermolecular-interactions ] in the topology file and confirmed that the calculation was finished normally. (Of course, the ligand was leaving from the binding site when the ligand-receptor interaction are completely turned off.) Could you advice me how to solve this error? Thank you, Atsutoshi Okabe -- 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] Problem compiling Gromacs 5.1
Thanks, Mark.
I inserted quotation in line 52 as Mark suggested.
I tried cmake again and got the only error.
Boost = 1.44 not found. Using minimal internal version. This may cause trouble
if you plan on compiling/linking other software that uses Boost against GROMACS.
I don't know what the error means, but I did make and make install.
After finished, I checked /bin directory. But almost all commands which we need
to execute(i.g mdrun, trjconv...) were not generated.
Actually, onlyI the following file were generated in bin directory.
bin/
bin/xplor2gmx.pl
bin/GMXRC.bash
bin/gmx-completion-gmx_mpi.bash
bin/demux.pl
bin/GMXRC.zsh
bin/GMXRC
bin/gmx-completion.bash
bin/GMXRC.csh
bin/gmx_mpi
What causes this problem?
2015/08/20 21:44、Mark Abraham mark.j.abra...@gmail.com のメール：
Hi,
You should change line 52 from what it is, to what I suggested - which
inserts quotation marks around one of the variable interpolations.
Mark
On Thu, Aug 20, 2015 at 2:43 PM 岡部篤俊 atsutoshi0...@gmail.com wrote:
Thanks, Peter.
But , I mean I don’t know what line I should change to from line 52 of
cmake/FindPhinx.cmake to solve this error.
Leucer
2015/08/20 16:02、Kroon, P.C. p.c.kr...@rug.nl のメール：
Just use your favourite text editor.
Peter
On Thu, Aug 20, 2015 at 3:10 AM, atsutoshi0...@gmail.com wrote:
Line 52 of cmake/FindSphinx.cmake file is written below.
string(REGEX REPLACE Sphinx \\([^)]*\\) ([^ ]+) \\1
SPHINX_EXECUTABLE_VERSION ${SPHINX_VERSION_OUTPUT_VARIABLE})
Can you tell me how I can change the line?
Bests,
Leucer
2015/08/19 23:11、Mark Abraham mark.j.abra...@gmail.com のメッセージ:
Hi,
On Wed, Aug 19, 2015 at 3:49 PM 岡部篤俊 atsutoshi0...@gmail.com wrote:
Hi,
I am unable to compile Gromamcs 5.1 using the following cmake
command.
cmake .. -DGMX_FFT_LIBRARY=fftpack
-DCMAKE_INSTALL_PREFIX=gromacs/gromacs-5.1 -DGMX_DOUBLE=off
-DGMX_THREAD_MPI=off -DGMX_MPI=on -DGMX_CPU_ACCELERATION=SSE4.1
Unrelated, but you now need to use -DGMX_SIMD=SSE4.1 to have the same
effect.
-DGMX_USE_RDTSCP=off
Then I got the error message.
Boost = 1.44 not found. Using minimal internal version. This may
cause
trouble if you plan on compiling/linking other software that uses
Boost
against GROMACS.
CMake Error at cmake/FindSphinx.cmake:52 (string):
string sub-command REGEX, mode REPLACE needs at least 6 arguments
total
to
command.
Call Stack (most recent call first):
docs/CMakeLists.txt:62 (find_package)
Could you advice what could be causing this error?
We try to find Sphinx in case people want to build the new
documentation,
but it looks like some part of the detection isn't reliable enough. Can
you
please try changing line 52 of cmake/FindSphinx.cmake to read
string(REGEX REPLACE Sphinx \\([^)]*\\) ([^ ]+) \\1
SPHINX_EXECUTABLE_VERSION ${SPHINX_VERSION_OUTPUT_VARIABLE})
and let us know how you go?
Mark
I was able to compile Gromacs 5.0 using same cmake command….
Bests,
Leucer
--
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.
--
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?
