[gmx-users] Nonbonded 1-4 interactions

Santanu Chatterjee sunyoaprantar at gmail.com
Mon Jan 11 23:16:10 CET 2010

    I am somewhat new to gromacs. I am trying to understand how Gromacs
estimates scaled nonbonded 1-4 LJ interactions.
I learned from the manual that if gen-pairs = yes, gromacs uses the general
combination rule for nonbonded 1-4 LJ interaction
with the factor fudgeLJ.  But does Gromacs calculates the scaled 1-4 LJ
interaction for all 1-4 pairs in the molecule? Or does it
do it only for the entries under the [pairs] section in topology file? And
what about Coulomb interactions?

    Any insight will be greatly appreciated.

Thanks in advance,
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20100111/4df4935b/attachment.html>

More information about the gromacs.org_gmx-users mailing list