which mixrule should i use when im calculate E/P using FHLJ?
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when i finished defining the forcefield.def using FHLJ,is makegrid work around it?
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how can i editing mixrule.def with all FHLJ instead of editing forcefield.def ?
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Author Topic: David come here! Questions about FEYNMAN HIBBS LENNARD JONES calculation  (Read 1253 times)


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Comehere David:

questions are mentioned above, specifically for question 3.
Can i use only LJ parameter, and mass of the atom in mixrule.def and then intense the use of FHLJ .So that the program will calculate the p1p2p3 it self ?


David Dubbeldam

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The FH-LJ is a potential between a pair of atoms. There are no mixing rules for atoms that defined using different potential forms. But you can straightforwardly define the interactions of all pairs of atoms that you would like (see the manual).