[gmx-users] Mass in GMX topology

Justin Lemkul jalemkul at vt.edu
Thu Jul 11 13:57:42 CEST 2013

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 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

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


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