AMBER: restraints and constant pressure

From: Joshua <>
Date: Fri, 15 Sep 2006 01:44:09 -0400 (EDT)

AMBER users,

I was hoping that somebody could clarify something that I found in an AMBER tutorial. In this tutorial:

it says:

"Using constant pressure with restraints can also cause problems so initially we will run 20 ps of MD at constant volume."

I am working with a system where it is really necessary to use restraints on about one third of the solute. I had planned on using ntr=1 with a force constant of 10 kcal/mol. Could someone please specify what the risks are of combining restraints with constant pressure, and how I can minimize those risks?

Thank you very much for your help.


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Received on Sun Sep 17 2006 - 06:07:18 PDT
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