AMBER Archive (2009)

Subject: [AMBER] Umbrella Sampling

From: Hemant Kumar (hemant_at_physics.iisc.ernet.in)
Date: Thu Jul 16 2009 - 13:01:40 CDT

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
coordinate.
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.
Thanks

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

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