[lammps-users] Reference for LJ pair coefficients

Hello all,

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

Thank you,
Jay Billings


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