[gmx-users] Charge groups in Charmm for lipids

Thomas Piggot t.piggot at soton.ac.uk
Sat Aug 6 03:28:19 CEST 2011

Sure, I will upload a GROMACS 4.5.4 version of the force field files to 
the website.



On 06/08/11 01:34, Peter C. Lai wrote:
> 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)
> Thanks

Dr Thomas Piggot
University of Southampton, UK.

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