[gmx-users] How to control 1-5 interaction
yoneya at nanolc.jst.go.jp
Thu Mar 18 08:24:01 CET 2004
Dear GROMACS users:
I'd like to know the proper way to control 1-5 interaction within molecule.
The 1-5 interaction which I'd like to control is as following.
atom i ||
Between the branched CH3 (i) and the carbonyl O (j) , there is rather strong
interaction even that is 1-5 distance.
A possible way will be as follows.
[ exclusions ]
[ pairs ]
i j 1 0.****E-02 0.****E-05 ; control this interaction
Is this correct way to control the 1-5 interaction?
Are there more adequate way?
Thank you for advance.
Makoto Yoneya Dr.
Yokoyama Nano-structured LC Project
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