From: Jérôme Hénin (jerome.henin_at_uhp-nancy.fr)
Date: Thu Apr 08 2004 - 10:52:31 CDT
last week, I posted a preliminary version of a small tool to prepare PSF files
for alchemical FEP
I asked people to report any problems they would meet so that I can correct
them. Since no problems were reported so far, I'd like to know about
successful cases too, in order to confirm that the program works properly
under all circumstances.
According to previous posts on this list, I had come to think that this tool
would be of some use for several people. If you have trouble setting up dual
topology FEP calculations and this program doesn't help, please let me know
what features would fit your needs better.
-- Jérôme Hénin Equipe Dynamique des Assemblages Membranaires Université Henri Poincaré / CNRS UMR 7565 B.P. 239 54506 Vandoeuvre-lès-Nancy Cedex Tel : (33) 3 83 68 43 95 Fax : (33) 3 83 68 43 71 http://www.edam.uhp-nancy.fr/
This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:37:30 CST