[AMBER] Wham analysis

From: Thakur, Abhishek <axt651.miami.edu>
Date: Fri, 13 Oct 2017 14:32:40 +0000

From: Thakur, Abhishek <axt651.miami.edu>
Sent: Thursday, October 12, 2017 10:02 AM
To: amber.ambermd.org
Subject: [AMBER] Wham analysis

Hi everyone,

I have some question regarding Wham analysis

As per amber tutorial, I have multiplied my force constant with 2 for wham analysis.

But while doing WHAM analysis

wham 1.1 3.6 32 0.01 300 0 meta.dat resul.txt

0.01 is the tolerance for reconstructing the PMF in Kcal

If I change the value from 0.01 to 0.0001 and keep on changing until and unless my result stop changing, it seems that my result has changed from 18Kcal/mol to around 50Kcal/mol.

I am confused why energy barrier has changed so much.
Can anyone suggest me that I can move ahead with results obtained with 0.01 kcal or not

Thanking you,

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Received on Fri Oct 13 2017 - 08:00:03 PDT
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