From: oguz gurbulak (gurbulakoguz_at_yahoo.com)
Date: Tue Aug 19 2008 - 09:54:14 CDT
name is oguz gurbulak. I'm using Amber 9 v. I¢m interested in
n-alkanes and evaluating
structural properties of n- alkanes and binary mixtures
of n-alkanes. I'm
performing MD simulations for my n- alkane structures with using
GAFF. But I want to use different force fields ( especially
united atom force fields ) for my simulations and compare the
I am planning to use TraPPE-UA and OPLS-UA force fields that
are quite good for n-alkanes
for my molecular
structures in Amber 9.
And I need to know some extra information about using these force
fields in Amber and need some expert advice and suggestions.
I thought that you can help
and also lead me to
do the right thing. What
are the main aspects of using a force field in a different MD
program package that does not provide files of this force field ?
What should I do respectively ? Could you give me some
information,suggestion and tips about this issue ?
you very much for your attention.
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