[lammps-users] Reference for LJ pair coefficients

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1

Hello all,

Could anyone recommend a good reference for LJ pair coefficients for the class2 force field in LAMMPS?

Thank you,
Jay Billings

2

Jay,

You might try googling for "compass force field".

Here's one reference that may be useful:

"Development and validation of COMPASS force field parameters for molecules with aliphatic azide chains"
Michael J. McQuaid, Huai Sun, David Rigby

Journal of Computational Chemistry <http://www3.interscience.wiley.com/journal/33822/home>

Volume 25 Issue 1 <http://www3.interscience.wiley.com/journal/106560633/issue> , Pages 61 - 71

Paul