[gmx-users] mathematical expression to obtain the C6 and C12 LJ terms for the GROMOSXX ff family

sa sagmx.mail at gmail.com
Sun Mar 27 19:28:36 CEST 2011

Dear All,

I would like to compute the C6 and C12 LJ terms for the GROMOS 53A6 ff for a
new atom type and incorporate them in my ffnonbonded.itp. Does anybody know
the mathematical expressions used to obtain these terms from a sigma (nm)
and an epsilon (kj/mol) values manually.

Thank you for your help.

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