[AMBER] Umbrella Sampling

From: <lnedialkova.gmail.com>
Date: Wed, 8 Dec 2010 13:18:02 -0500

 Hello everyone,

I was wondering if it is possible for me to define my own reaction
coordinate - one that is not a distance or an angle - in order to perform
umbrella sampling with Amber.

In partucular, I am thinking of using umbrella sampling along a principal
component obtained from PCA. The principal component is a linear
combination of the coordinates of all the atoms.

I am assuming this will require additional coding, but I was wondering if
someone could provide some beginning guidance.

Thank you,
Lilia Nedialkova
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Received on Wed Dec 08 2010 - 10:30:03 PST
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