[AMBER] Umbrella Sampling

From: Hemant Kumar <hemant.physics.iisc.ernet.in>
Date: Thu, 16 Jul 2009 19:01:40 +0100

Hi all,
I want to calculate free energy change during the process of insertion of
a molecules inside a pore.So I am planning to to umbrella sampling by
defining distance between COM of pore and molecules as the reaction
Now I am unable to figure out ,how to define this distance as my reaction
coordinate in my input file(DISANG).To be more specific,I have problem in
understaning iat(n) variable in &rst namelist.
Any suggestion will be appreciated.

With regrads,
Hemant Kumar
Graduate Student
CCMT,Department of Physics

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Received on Thu Jul 16 2009 - 18:07:47 PDT
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