On 01/20/11, Adwait Mevada <adw...@imsc.res.in> wrote: > > Dear gmx-users, > I am simulating a dppc + chol system, the force field is martini with > gromacs 3.3.3 the system was initially run for 150 ns, but i had to later > extend the simulation, so using the confout.gro and with mdp options: > gen_vel = no > unconstrained_start = yes > I gave a re-run for another 850 ns, now due to some interaction the box > explodes after 460ns of run.I found that the cause was due to some unwanted > bad contact. > It is important that the system continue from the previous state, but the > extension is leading to this bad contact. >
Actually, you didn't preserve your ensemble if you used the .gro file for the coordinates. See http://www.gromacs.org/Documentation/How-tos/Doing_Restarts Actually providing us with copies of the commands you're using is always a good idea when asking for help. Mark > > My question is, is there a way to avoid this while retaining the continuation > of the previous simulation? > Is using lower precision file a solution to this problem? if yes how do i go > about it. > -Adwait > > ---------------------------------------------------------------- > This message was sent using IMP, the Internet Messaging Program. > > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > Please don't post (un)subscribe requests to the list. Use thewww interface or > send it to gmx-users-requ...@gromacs.org. > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > >
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