Experience is what you get when you don't get what you
want.
-- Dan Stanford--
Dear List,
Im interested in performing a MD simulation where the
point key is to understand the effect of the solvent
molecules ( n-hexane) in the stability between two
complexes. I would like to know if the PB dynamics is
suitable for this kind of problem. I have solvated my
molecules with the option "solvatecap" in Xleap with the
n-hexane solvent. Can I carry out the PB dynamics with the
option igb=10 in sander and seting the value of the
external dielectric constant equal to the experimental
value for n-hexane?
Thanks in advance,
Best regards
Nelson Fonseca
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Wed Jan 12 2005 - 10:52:59 PST
