[gmx-users] pbc atom

chris.neale at utoronto.ca chris.neale at utoronto.ca
Tue Aug 24 17:07:45 CEST 2010

I have seen this before, and there are a few possible reasons, but I'm  
still waiting to see that histogram with two peaks  
(http://lists.gromacs.org/pipermail/gmx-users/2010-August/053311.html). It's  
really hard to help you when we have to guess what the problem looks  
like... or perhaps you posted it and I missed it?

-- original message --

O.K thanks anyway

Justin A. Lemkul  
> Gavin Melaugh wrote:
>> Thanks Justin
>> Have you any idea why when generating umbrella histograms for the pmf I
>> would get two peaks in the histograms above a distance of 2 nm, but
>> below 2 nm I get well behaved histograms that lead to a very
>> good profile in the pmf. To the best of my knowledge the configurations
>> are all very well equilibrated at their respective COM distances.
>> Umbrella sampling is performed on all windows using a force constant of
>> 1000 kj/mol at 600 K.
> Sorry, no clue.

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