On 10/9/13 7:55 AM, CHEN Pan wrote:
Dear Justin,
Thanks for you information.
I have a small query on the residue name in the "charmm36.ff" folder. Is
there any document illustrating for the corresponding full name of residues
in the ".rtp" file.
As you have illustrated in the file "forcefield.doc", the parameters for
some carbohydrates such as glucose should be implemented. I found the
residues named "AALT" or "AALL" should be for glucose, but the names are
not easy to understand. Is there any illustration already existing to
explain what the abbreviations stand for?
Residue names come directly from the CHARMM force field files. Since those
files are also freely available, you can easily check what is what. The CHARMM
files typically include an "artistic" rendering of the molecule, as best we can
do with ASCII :)
-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
