[gmx-users] Explicitly defined nonbonded LJ pair terms?

Michael Shirts mrshirts at gmail.com
Thu Mar 24 22:50:24 CET 2005

So, I've been reading around, and am trying to figure out if it is
currently possible in Gromacs to explicitly define separate ij terms,
i.e., that override the combination rule for specific atom types.  In
other words, say I have an alkane in water -- I want to vary the C-O
interaction independent of the C-C and the O-O interaction.  Is there
a way to do this currently?


More information about the gromacs.org_gmx-users mailing list