[gmx-users] Charge groups

Justin Lemkul jalemkul at vt.edu
Tue May 14 02:25:18 CEST 2013

On 5/13/13 8:23 PM, Marcelo Vanean wrote:
> Hi. I'm with doubts concerning the charge groups. I am simulating ethylene
> glycol and the only way of charged groups are neutral is putting all atoms
> in only one charge group. This is advisable? Is that a problem? What is the
> greatest number of atoms in a charge group which is recommended?

Most force fields do not use charge groups (i.e. one atom per "charge group") 
and with PME, there is no requirement that a charge group have an integral charge.



Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


More information about the gromacs.org_gmx-users mailing list