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RASPA => Input files and parameters => Topic started by: Einstein on May 23, 2019, 07:50:48 AM

Title: David come here! Questions about FEYNMAN HIBBS LENNARD JONES calculation
Post by: Einstein on May 23, 2019, 07:50:48 AM

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 ?

Thanks,
Einstein

Title: Re: David come here! Questions about FEYNMAN HIBBS LENNARD JONES calculation
Post by: David Dubbeldam on July 06, 2019, 03:31:16 PM

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).