Help on force field for simplified "atoms"
- From: Guosheng Wu <gwuxi-: at :-chem.nwu.edu>
- Subject: Help on force field for simplified "atoms"
- Date: Mon, 23 Oct 2000 17:16:15 -0500 (CDT)
Dear folks,
Does any of you have the experience on developing force field for
simplified "atoms"?
I know there are some papers related with simplified "atom" for CH2
or CH3, but how about biger molecules?
For example, if I want to get a simple function V(R) for the interction
between C6H6 and C6H6, I may either summarize the LJ(rij) interctions
between all of atoms(i in one molecule and j in the other one), or I can
do ab initio calculations for different intermolecular distances(R). By
both methods I may be able to fit the results into a simple function, say
still in LJ(R) form. However, sometimes this mayn't work, or very
time-consuming for big molecules.
If anyone could give me some suggestions or related reference, I will be
very grateful.
Thanks a lot!
Guosheng Wu
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Guosheng Wu
Dept. of Chem., Northwestern Univ.
2145 Sheridan Road, Evanston, IL, 60208-3113
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