[gmx-users] output of the -hist option of the g_wham command
amarcovitz at gmail.com
Sun Jun 27 10:06:17 CEST 2010
It simply gives you the histogram of each individual input simulation for
>From my experience, it is very useful in cases that you're WHAM will not
converge and it allows you to verify weather there is a sufficient overlap
between adjacent input configurations.It can be useful in choosing the
parameters for the Umbrella force constant and the initial separation
between the configurations.
On Tue, Jun 22, 2010 at 11:55 PM, Ozge Engin <ozge.engin at gmail.com> wrote:
> Hi all,
> I am trying to perform umbrella sampling along with the WHAM to get the
> PMF. I go over the "umbrella sampling" tutorial prepared by Justin.
> Everything seems OK to me except one point. I could not understand the
> output given by the hist option of the g_wham command. There, what does
> "histogram of configurations" mean?
> Thank you
> Ozge Engin
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