[gmx-users] force constants for umbrellla histograms

[Gavin Melaugh]

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.

Cheers

Gavin
 

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
>> -- gmx-users mailing list    gmx-users at gromacs.org
>> http://lists.gromacs.org/mailman/listinfo/gmx-users
>> Please search the archive at http://www.gromacs.org/search before
>> posting!
>> Please don't post (un)subscribe requests to the list. Use the
>> www interface or send it to gmx-users-request at gromacs.org.
>> Can't post? Read http://www.gromacs.org/mailing_lists/users.php
>