[gmx-users] united atom force field for long chain alkane ?
msanku65 at yahoo.com
Wed Oct 27 06:29:59 CEST 2010
I was planning to simulate a system of long-chain alkane carboxylate in water
with a chemical formula CH3-(CH2)_20-COOH .
For that I was thinking of using an united atom force-field. I found , in
gromacs, there are two United atom force-field available: GROMOS-96 and OPLS-UA.
I was wondering whether some one can suggest which united atom force-field will
be good choice for such a long chain alkane chain ?
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