[gmx-users] Time step in md
genesup at gmail.com
Fri Sep 19 18:35:08 CEST 2008
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. This would
be quite quick.
I just wonder if this is `by book`.
I appreciate your help.
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