Re: [gmx-users] Time step in md

On Fri, 2008-09-19 at 20:35 +0400, DimitryASuplatov wrote: > Hello, > could you explain my the secret of choosing to time step for md > integrator? I want to perform a 10-20 ns simulation in water in order > to, for ex., calculate some interactions or to see if the structure > would relax to a stab

[gmx-users] Time step in md

Hello, could you explain my the secret of choosing to time step for md integrator? I want to perform a 10-20 ns simulation in water in order to, for ex., calculate some interactions or to see if the structure would relax to a stable state. If I use vsites, heavyh and LINCS I can run with 6 fs step