[gmx-users] calculation without box

Yang Ye 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.

Yang Ye

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
> Rob
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