[gmx-users] Tricky implementation of REST in GROMACS 4.6.5

Mark Abraham mark.j.abraham at gmail.com
Wed Nov 19 13:34:44 CET 2014

On Wed, Nov 19, 2014 at 10:38 AM, Carlo Martinotti <
carlo.martinotti at studenti.unimi.it> wrote:

> Thank you Justin,unfortunatly i tried to use your solution, but there are
> some problems with free energy use in REST. The first is that free energy
> interpolate from state A to state B, but can't manage to interpolate proper
> multiple dihedrals,

You can't change the multiplicity, but there's no reason you can't change
the other dihedral parameters between states, per Table 5.5 in the manual.

so i don't know how to treat dihedrals with this approach. The second and
> more trivial problem is that free energy isn't compatible with Verlet
> cutoff scheme, which pose various problems to me.

This works in Gromacs 5.

> But would it be that bad to use the methodology i described?

I would say it's not bad, but I would use a smaller T increment. You only
need to fool it into realising T and T+deltaT are different. 32 replicas
times 0.1K is a larger total range of T than you need to use.


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