[gmx-users] Re: LJ
Dr. Vitaly V. Chaban
vvchaban at gmail.com
Fri Aug 26 19:25:43 CEST 2011
>>. Now it is clear that
>> the sum of [ LJ-14 + LJ (SR) ] give the actual non bonded potentials. Thank
>> you so much.
The answer actually depends on what you call "nonbonded potential". If
you want to calculate e.g. the interaction energy between two
molecules, then you should NOT include this term.
Dr. Vitaly V. Chaban, 430 Hutchison Hall, Chem. Dept.
Univ. Rochester, Rochester, New York 14627-0216
THE UNITED STATES OF AMERICA
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