AMBER Archive (2005)

Subject: Re: AMBER: cavity volume

From: Germán Sciaini (gsciaini_at_qi.fcen.uba.ar)
Date: Mon Jul 04 2005 - 05:29:59 CDT

If you are doing a NVT run with periodic boundary conditions the V is not
in the mdout. So try to do a NPT with a TAUP=99999999999 very huge, so the
dynamics will be NVT and the V will appear in the output file.

Good luck..
G.

At 06:46 a.m. 01/07/2005, you wrote:

>Hi:
>I have a simulation of 5ns. I want to measure the volume olf the active site
>along the trajectory. How I could do volume measurement?
>
>Best wishes,
>Anthony
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