VMD-L Mailing List

From: Prof. Eddie (eackad_at_siue.edu)
Date: Fri Oct 04 2013 - 14:02:30 CDT

Hi all,
I'd like to use namdenergy to get the best energy estimate I can for a
"hyrdorgen bond" (vdw really) between two atoms of two particular residues.
Namdenergy can give me the vdw but I cannot feed it any other parameters.
To get the best values (since there is little calculation time involved)
I'd like namdenergy to use the fulldirect parameter set to yes. Is there a
way to give namd extra parameters and make it do the fulldirect so I can
get the most accurate values?
Thanks,
Eddie 

-- 
_________________________________________________________
Edward Ackad, Ph.D <http://www.siue.edu/%7Eeackad>
Assistant Professor of Physics
Computational Nanophotonics
Southern Illinois University Edwardsville
(618) 650-2390