Re: AMBER: umbrella sampling output question

From: Guanglei Cui <>
Date: Mon, 12 Sep 2005 09:06:31 -0400


fort.35 is only produced when the named DUMPAVE file already exists. if
chi_vs_t is your DUMPAVE, then you may want to check out which one of
fort.35 or chi_vs_t is newer or bigger, and decide which one to use with
 WHAM analysis. both columns are needed for WHAM to work. the first
column is the time index, and the second column is the actual value of
your selected reaction coordinate defined in your DISANG.

Guanglei wrote:
> hello all:
> i did the umbrella samling example test of RNA duplex. after that i got "chi_vs_t"
> and "fort.35" file . for WHAM analysing i need the values of the recation coordinate
> from each time point in this trajectory. i think these informations should be in
> the "chi_vs_t" file or "fort.35" file.(is it right?)
> these files both contain two columns. what are the detailed meaning of these coloumns
> and how can I get the necessary informations for WHAM from these files?
> best whishes
> caoch
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Received on Mon Sep 12 2005 - 14:53:00 PDT
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