[gmx-users] pbc atom

[Gavin Melaugh]

Hi Chris

Yeah I posted the histograms a few days ago as Justin said. Did you get
the link?

Gavin
chris.neale at utoronto.ca wrote:
> 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
> wrote:http://lists.gromacs.org/pipermail/gmx-users/2010-August/053311.html
>
>>
>>
>> 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.
>>
>
>