[gmx-users] force constants for umbrellla histograms

Gavin Melaugh gmelaugh01 at qub.ac.uk
Fri Aug 20 17:57:57 CEST 2010

Thanks Xavier

Then does it matter how many times you vary it, and how large ? In my
sampling I have very good histograms up to 2 nm (force constant = 1000
kj/mol), above 2nm they are not. I feel I may have to use a force
constant of 500 for the next 3 or 4 windows, and even less again (ca~ 50
kj/mol) beyond that.



XAvier Periole wrote:
> On Aug 20, 2010, at 5:12 PM, Gavin Melaugh wrote:
>> Hi all
>> Is is O.K to use different force constants for different sampling
>> windows for the generation of the potential of mean force curves?
> Yes.
>> Many Thanks
>> Gavin
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