[gmx-users] thermostate and frozen atoms
Xavier.Periole at physbio.mssm.edu
Sun Jul 27 10:06:01 CEST 2003
> dear all
> if I freeze atoms grompp wouldn't
> let me use a thermostate (Nose Hoover) only
> for the non-frozen atoms
> If I include the frozen atoms as a seperate
> group for temperature scaling my system explodes.
Which part explodes ? Did you minimize ? Any bad
contact ? Any equilibration (with constraints) ?
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