[gmx-users] Carbohydrate force fields in GROMACS

mish smncbr at gmail.com
Fri Mar 20 16:51:10 CET 2015


Dear all,

I am very new to Gramacs (switching from AMBER in order to use GROMOS and
CHARMM force fields for carbohydrates) and need some help in preparing
topologies. I had a brief look in the tutorials and gromacs force field
files but I could not find any useful information about using GROMOS or
CHARMM force-field for monosaccharides. I would very happy of there are
some tutorial where it is described. I had a deep look in the ff files and
it loooks like parameters for carbohydrates are not included like for
proteins (as it is done for GLYCAM in Amber). Can someone suggest me how to
set-up a simulation of protein monosaccharides (Methyl-Mannose) using
GROMOS and also CHARM. Moreover, what would be the appropriate choice for
protein in both case ? Although, I would like to use AMBER for proteins.

Many thanks,
Mish


More information about the gromacs.org_gmx-users mailing list