By the way, if I echo $GMXLIB, I can't see it, but GROMACS is working: is it OK?
On Wed, May 21, 2014 at 12:27 PM, Nicola Staffolani <n.staffol...@unitus.it>wrote: > Dear Chandan, > > thank you for your reply. Anyway, before making any change to my GROMACS > and therefore risking to "destroy", can I ask again your advice? > > From what I have read about environment > variables<http://en.wikipedia.org/wiki/Environment_variable#Unix>, > if another simulation is already running on a computer and I want to launch > my simulation but using a different topology, and if my new topology is > stored in the directory somewhere/my_topology, then I should send the > following command (for example for a md.com command): > > $GMXLIB=somewhere/my_topology md.com > > Right? > > And is it true that the by doing so, I will affect only this simulation, > i.e. I will have changed the path to the topology only for this run, while > for all the next ones the old path (/usr/share/gromacs/top) will be kept? > > Thank you, > > Nicola > > > On Wed, May 21, 2014 at 11:37 AM, Chandan Choudhury <iitd...@gmail.com>wrote: > >> Dear Nicola, >> >> Any number of users can use the top directory, with the choice of his/her >> force field. >> If anyone wants to edit the top files, then he can copy the top directory >> to somewhere and use the GMXLIB variable. >> >> You can use the GMXLIB environment variable, and point your top >> directory's >> path to it. For more details refer >> http://www.gromacs.org/Documentation/Terminology/Environment_Variables. >> >> Chandan >> >> >> On Wed, May 21, 2014 at 2:52 PM, Nicola Staffolani >> <n.staffol...@unitus.it>wrote: >> >> > Dear GROMACS user community, >> > >> > I have the following problem: I would like to let a simulation run on a >> > computer where another simulation, prepared by another user, is already >> > running; my simulation and the simulation of the other user need >> different >> > topologies (I mean, for example, the files ffbonded.itp and >> ffnonbonded.itp >> > files stored in /usr/share/gromacs/top/forcefield.ff are different; or, >> to >> > make things more clear, let's suppose as a condition that user 1 needs >> to >> > use charmm27.ff and user 2 gromos43a1.ff). Does anybody know of any >> > solution where the number of computers is kept constant? What would >> happen, >> > for example, if I would put my topology files inside my local working >> > directory? >> > >> > Thank you very much in advance, >> > >> > Nicola >> > >> > -- >> > Nicola Staffolani PhD >> > Biophysics & Nanoscience Centre CNISM <http://www.unitus.it/biophysics> >> > Università della Tuscia >> > Largo dell'Università s.n.c., I-01100 Viterbo >> > email: n.staffol...@unitus.it >> > tel.: +39 0761 35 70 27; fax: +39 0761 35 71 36 >> > -- >> > 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. >> > >> >> >> >> -- >> >> -- >> Chandan Kumar Choudhury >> National Chemical Laboratory, Pune >> 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. >> > > > > -- > Nicola Staffolani PhD > Biophysics & Nanoscience Centre CNISM <http://www.unitus.it/biophysics> > Università della Tuscia > Largo dell'Università s.n.c., I-01100 Viterbo > email: n.staffol...@unitus.it > tel.: +39 0761 35 70 27; fax: +39 0761 35 71 36 > -- Nicola Staffolani PhD Biophysics & Nanoscience Centre CNISM <http://www.unitus.it/biophysics> Università della Tuscia Largo dell'Università s.n.c., I-01100 Viterbo email: n.staffol...@unitus.it tel.: +39 0761 35 70 27; fax: +39 0761 35 71 36 -- 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.