[gmx-users] calculation without box
leafyoung81-group at yahoo.com
Fri Mar 10 18:21:44 CET 2006
It can be possibly done as you said... =) You may have your difficulty
in this but not specified in the mail.
Use nstep=1 to calculate the energy.
rob yang wrote:
> Hi list,
> is there a way to calculate the energy of a given molecule without
> having to put it in a periodic box?.. thanks
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