[gmx-users] glucose in water

Claudio, Dr. Gil gclaudio at uap.edu.ph
Tue Aug 30 00:55:14 CEST 2005

I have been trying to simulate a single glucose in water using the OPLSAA
force field.  Box size 22 A, room temp, constant temp using Berendsen, trie
both shake and lincs.  The molecule collapses on itself when using Ewald or
smooth particle mesh Ewald electrostatics.  But the simulation runs ok if
electrostatics is turned off.

Any suggestions?

Gil Claudio
University of Asia and the Pacific

More information about the gromacs.org_gmx-users mailing list