On Wed, Jan 2, 2013 at 1:15 PM, James Starlight <jmsstarli...@gmail.com> wrote: > so why my simulation of the sp3 lattice have been crashed with the > links warnings ( which always tells about wrong geometry in topology)?
I might have missed something from the beginning of this discussion... Why do you use LINCS with a lattice ? What do you expect to obtain ? LINCS is normally used to keep bonds at their equilibrium length. If you do this in a lattice, the degrees of freedom will be strongly reduced, due to the coupled/restricted motions. How does this influence what you want to observe ? If you are not interested in the flexibility of the lattice itself, have you considered freezing it ? Cheers, Bogdan -- 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 the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
