[gmx-users] probability distribution

[David van der Spoel]

On Thu, 2004-09-02 at 19:44, Bamidele Adisa wrote:
> Hi,
> I'd like to know if it is possible to use Gromacs to
> obtain probability distribution of the potential energy
> obtained from an MD simulation.
> thanks in advance.
Quite simple:
you plot the Epot in xmgrace and have it make a histogram of it.

The problem is that the sampling of the energies is incomplete.
> 
> ______________________
> Bamidele Adisa
> Dept of Chemical Engineering
> Clemson University
> Clemson, SC 29634-0909
> 864-654-0586
> ______________________
> 
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone:  +46 18 471 4205  fax: +46 18 511 755
spoel at xray.bmc.uu.se    spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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