On 7/11/13 7:54 AM, Steven Neumann wrote:
Dear Users,
Can you please write me where gromacs does read the mass of each atom: Is
that the [atoms] under [moleculetype] or from [atomtypes] ? I wish to
assign different mass for two different beads of the same type in my
topology.
It is taken from [atoms]. The entries for mass in [atomtypes] are only used if
the mass field is blank in the [atoms] directive, IIRC. Easy to check, of
course, with gmxdump :)
-Justin
--
==================================================
Justin A. Lemkul, Ph.D.
Postdoctoral Associate
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
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