[gmx-users] Short question about 1-4, 1-5+ interactions
cannonjunk at hotmail.co.uk
Tue Jul 17 14:57:08 CEST 2012
I have a question about internal bond interactions within a molecule.
I understand that 1-4 interactions can be scaled with "nbfunc". But I wonder:
1. What is the default for 1-5 and larger interactions in Gromacs? Are the LJ and charge interactions included (i.e., not scaled)? I'm specifically interested in reproducing OPLS United-Atom molecules from Jorgensen's 1986 OPLS paper. He doesn't mention anything about scaling in that paper though so I guess he's not doing any scaling of any inner-molecule interactions at all (please someone correct me if this is obviously wrong).
2. Is there any way to scale the 1-5+ interactions in Gromacs?
Thanks in advance! I appreciate any help.
More information about the gromacs.org_gmx-users