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 -- ================================================================== Peter C. Lai | University of Alabama-Birmingham Programmer/Analyst | BEC 257 Genetics, Div. of Research | 1150 10th Avenue South p...@uab.edu | Birmingham AL 35294-4461 (205) 690-0808 | ================================================================== -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
