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 -- 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.