[gmx-users] Charge groups in Charmm for lipids

Peter C. Lai pcl at uab.edu
Sat Aug 6 02:34:44 CEST 2011

On 2011-08-05 06:48:09PM -0500, Thomas Piggot wrote:
> Hi,
> Yes, this was done on purpose to reflect the different use of charge groups in CHARMM and GROMACS. Check out the mailing list archives for more details about this.
> On another note you might like to take a look at the contributed CHARMM36 force field (available to download on the GROMACS website). There is a DPPG entry in the lipids.rtp file that should help in making a CHARMM27 DPPG rtp entry (if you wish to use the CHARMM27 lipids rather than the CHARMM36 ones).

Just as an aside, can you update your C36 with the C27 files for proteins and
nucleic acids? That saves us from having to copy the charmm27.ff files
for those compounds into charmm36.ff...(since the amino and nucleic acid
topologies in charmm36.ff still use nondistinct chargegroups requiring
the use of -nochargegrp to pdb2gmx)

Peter C. Lai			| University of Alabama-Birmingham
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