Julio Benegas wrote:
Dear David,
We are sorry to bother you on perhaps a simple question, but elusive to us.
We want to run a MD simulation of three units of chitosan.
We are using Gromacs ffG53A6 force field and we can not find in the
corresponding library the parameters corresponding to the NH2 group in
that type of molecule.
Our question is if it is O.K. to use the parameterization of the NH2 group
that appears for aminoacids.
The question also involves keeping the glucose parameterization as it is
in the library.
We thank you very much for your help
cordially
Please keep questions on the list.
For GROMOS like force field most people look for similar groups. NH2
from amino acids could be a good solution.
Julio
Dr. Julio Benegas
Dpto Física/IMASL
Univ. Nacional de San Luis/CONICET
5700- Sann Luis
Argentina
--
David van der Spoel, Ph.D., Professor of Biology
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. Fax: +4618511755.
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
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