[gmx-users] Verlet cutoff scheme and implicit solvent with PBC=no

Hi, I've tried to set up implicit solvent simulations in Gromacs 5.0.2. It is recommended that one uses PBC=no and infinite cutoffs for implicit solvent (GBSA) simulations. However, if I use the Verlet cutoff scheme, grompp throws an error, saying that Verlet doesn't support PBC=no. If I use

Re: [gmx-users] Verlet cutoff scheme and implicit solvent with PBC=no

Hi, That is indeed a current limitation. There's plans to make infinite cutoffs possible before we remove the group scheme. Not sure if there is draft code yet. The implicit solvation code, even in the group scheme has had essentially no testing since 4.6 (e.g. search the archives for other such