[gmx-users] Help with free energy

Milinda Samaraweera milinda49 at yahoo.com
Fri May 4 21:56:52 CEST 2012


Im trying to calculate the hydration free energy for the molecule Aniline
And I get a free energy value about 10 kcal higher than the experimental value
What I do is I couple vdw then charges from a dummy state and add the two delta G values using the g_bar method. If you have any idea why is this so
Please send me an e-mail


Milinda Samaraweera
University of Connecticut
Department of Chemistry
55 N Eagleville road
unit 3060
Storrs CT
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20120504/6376da33/attachment.html>

More information about the gromacs.org_gmx-users mailing list