AMBER Archive (2006)

Subject: AMBER: 2-D free energy surface using WHAM

From: Atsutoshi Okabe (okabe_at_cherry.bio.titech.ac.jp)
Date: Mon Jul 03 2006 - 07:08:01 CDT

Dear all,

 

I want to calculate two-dimensional free energy surface along reaction
coordinate( distances, r and d )

using umbrella sampling and WHAM method .

I could calculate one-dimentional case using these methods, but I don't know
how to make

Input file on two-dimentional case.

Could you please tell me how to make the input file ?

 

Thank you.

 

Atsutoshi

 

 

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