From: Aron Broom (broomsday_at_gmail.com)
Date: Mon Sep 24 2012 - 14:06:40 CDT
I had asked something similar a while ago, and it seemed like the general
answer was no. There are at least two post-processing tools for VMD (NAMD
Energy for instance) which will allow you to do this on the trajectory.
On Mon, Sep 24, 2012 at 2:59 PM, Ganesh Kamath <gkamath9173_at_gmail.com>wrote:
> HI Folks,
> Is there a way of printing the energy of "selected atoms" - subgroup of
> a system; or just the water molecules
> in NAMD while running an NPT or NVT ensemble.
> Any help will be greatly appreciated.
-- Aron Broom M.Sc PhD Student Department of Chemistry University of Waterloo
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