[gmx-users] Equilibration from Non-shifted to Shifted Potential
mark.j.abraham at gmail.com
Fri Nov 14 15:31:53 CET 2014
Try it and see ;-)
mdrun -nsteps 10 -reprod -deffnm shifted
mdrun -nsteps 10 -reprod -deffnm not-shifted
gmx check -f shifted -f2 not-shifted
gmx check -e shifted -e2 not-shifted
Alternatively, given that the forces are not computed from the energies
(e.g. by central difference or some such), what role does the potential
energy play in the integration scheme? :-)
On Fri, Nov 14, 2014 at 3:19 PM, Johnny Lu <johnny.lu128 at gmail.com> wrote:
> If I change my potential from non-shifted to shift, will the sudden change
> of energy from non-shifted to shifted potential at step 0 completely mess
> up the equilibration?
> Thanks again.
> Gromacs Users mailing list
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> * 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-request at gromacs.org.
More information about the gromacs.org_gmx-users