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

Carlo Martinotti carlo.martinotti at studenti.unimi.it
Wed Nov 19 10:38:06 CET 2014

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

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