[gmx-users] Mass in GMX topology
s.neumann08 at gmail.com
Thu Jul 11 14:17:31 CEST 2013
Thank you. Another question: Does RDF depends on the mass of the atom? On
the one hand it gives different value of the force in equation of motion
but on the other hand velocities are rescaled with a thermostat.
On Thu, Jul 11, 2013 at 12:57 PM, Justin Lemkul <jalemkul at vt.edu> wrote:
> 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
> 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 <jalemkul at outerbanks.umaryland.edu> | (410)
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