Hi, On Tue, Feb 11, 2020 at 2:13 PM Devargya Chakraborty < devargyachakraborty....@gmail.com> wrote:
> Hello, > I was thinking of simulating a liquid on graphite surface and have made a > system but couldnt simulate it. while doing the nvt simulation, after some > time i am getting lincs error. can anybody help me, if you want i can send > you the files. > > Just some general suggestions: 1) Perform energy minimization before setting the MD simulation. 2) check that you are using a time step compatible with the applied force field, and that the constraint conditions are in line with force field. (see http://manual.gromacs.org/documentation/current/user-guide/mdp-options.html?highlight=lincs#bonds ) 3) check the system is properly equilibrated (e.i temperature) Best regards Alessandra > Thanks, > > Devargya chakraborty > PhD scholar > computational nano-science lab > IIT-patna > -- > 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.