[gmx-users] gen_pairs to calculate absent 1-4 interactions in CHARMM36c FF

Ricardo O. S. Soares ross_usp at yahoo.com.br
Thu Apr 26 21:21:38 CEST 2012

Dear users,

In GROMACS, does CHARMM36 ff, calculate eventual 1-4 interactions that are absent from the [pairtypes] section of the ffnonbonded.itp file?
I ask this because I'm converting cholesterol parameters from CHARMM36c to gmx format, and several 1-4 values are absent in the last two columns of the prm file.
Does setting gen_pairs to "yes" in the [defaults] section in the forcefield.itp work?

Thanks again,

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20120426/d86a7485/attachment.html>

More information about the gromacs.org_gmx-users mailing list