Re: [AMBER] HMassRepartition

From: Adrian Roitberg <>
Date: Wed, 16 Nov 2016 11:54:34 -0600


you might have done something wrong but te data you showed is not enough
to tell me that it is wrong.
The proper question is: if you repeat both simulations many times and in
all the 4 fs they open and in all the 1 fs they do not, then you have a
Otherwise you might be seeing statistical fluctuations.

On 11/16/16 9:38 AM, Thakur, Abhishek wrote:
> Hi,
> I have carried out two different GB/SA simulation, igb=5 and all the parameters same
> 1. With HMassRepartition with dt=0.004 and in 20ns I found that my dimer opened.
> 2.Simple Gb/SA with dt=0.001 and in 20ns I have found my dimer has not moved at all.
> I cannot get the reason behind this, as both have same duration of simulation. Can this be possible or I have done some mistake>
> Thanking you,
> Abhishek
> _______________________________________________
> AMBER mailing list

Dr. Adrian E. Roitberg
University of Florida Research Foundation Professor.
Department of Chemistry
University of Florida
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Received on Wed Nov 16 2016 - 10:00:03 PST
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