[gmx-users] How to assigne different initial velocities to different groups?
Mark.Abraham at anu.edu.au
Tue Nov 28 05:26:26 CET 2006
陳 星男 wrote:
> Hi :
> I want to assign the initial velocities at 300K for one group, 10K for
> the rest. Could it be done by set "gen_vel = 300 10" in .mdp file?
No. Your best chance without doing any code hacking is to equilibrate
with those groups coupled to different temperatures, then do whatever
you really want to do. There's no guarantees the system will be stable
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