OK thank you four kind response. And also thank you and the CHARMM team for this geat job.
Stephane --------------- On 10/9/13 11:28 AM, ABEL Stephane 175950 wrote: > Hello Justin, > > Two quick questions, here > > - Since the lipid charmm36 parameters for lipids are already available in the > gromacs format on the GROMACS website (charmm36.ff_4.5.4_ref.tgz) from > thomas Piggot. Does it means that these files are considered as deprecated > and all the users are invited to use in their simulations the CHARMM -GROMACS > official release from you ? > AFAIK, the "charmm36.ff_4.5.4_ref.tgz" only contains updated CHARMM36 lipids and nothing else. Someone please correct me if I am wrong here, but a quick scan through that archive indicated to me that the force fields for other molecules (proteins, nucleic acids, etc) were outdated. Thus, I feel that our new distribution supersedes the available files because what is contained there is not what we consider the CHARMM36 force field in its entirety. Users are welcome to use whatever they like, but our distribution is the only one (to our knowledge) that is equivalent to the current force field set distributed with CHARMM and does contain an important reparametrization of the CMAP terms that go along with what we call the CHARMM36 protein force field, which is probably of particular interest to this community. > - Did you compare the results for the common molecules, to see if some > errors/typos in "charmm36.ff_4.5.4_ref.tgz" were presents ? > We did not look into any errors or typos in other distributions. We created our files completely on our own directly from existing CHARMM force field files, not based on anything found in "charmm36.ff_4.5.4_ref.tgz." -Justin -- ================================================== Justin A. Lemkul, Ph.D. Postdoctoral Fellow Department of Pharmaceutical Sciences School of Pharmacy Health Sciences Facility II, Room 601 University of Maryland, Baltimore 20 Penn St. Baltimore, MD 21201 jalem...@outerbanks.umaryland.edu | (410) 706-7441 ================================================== -- 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
