AMBER: Gibbs PMF Calculation

From: Atsutoshi Okabe <okabe.cherry.bio.titech.ac.jp>
Date: Fri, 3 Feb 2006 17:38:55 +0900

 

Dear Carlos Simmerling

 

Thank you for advising me.

Then should I use sander module on amber8 manual,i.e. "Potenials of mean
force using umbrella sampling" and WHAM method ?

On this manual, it is said "These different simulations(often called
"windows") must have some overlap"

Does it mean that after one simulation is carried out, the next one should
be started at the structure caluculated by last simulation ?

 

 

A. Okabe

 

 



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Received on Sat Feb 04 2006 - 06:10:05 PST
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