Thanks Jason.
Lekpa.
On Mon, Jul 12, 2010 at 8:56 PM, Jason Swails <jason.swails.gmail.com>wrote:
> Hello,
>
> Looking at rdparm.c, it appears as though the masses are read straight from
> the topology file without any modification (since I don't see it multiplied
> by any constant). The masses in the prmtop files are in atomic mass units
> or g/mol. This is easy enough to verify, just by looking at the MASS
> section of a prmtop file. You'll see lots of 1.401000E+01 (Nitrogen) and
> 1.201000E+01 (Carbon) and 1.008000E+00 (Hydrogen).
>
> Hope this helps,
> Jason
>
> On Mon, Jul 12, 2010 at 9:34 PM, Lekpa Duukori <duukori.gmail.com> wrote:
>
> > Hi All,
> >
> > Please does anyone know the units for masses used in computing the mass
> > weighted covariance matrix in Ptraj?
> >
> > Thanks.
> >
> > Lekpa
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>
>
>
> --
> Jason M. Swails
> Quantum Theory Project,
> University of Florida
> Ph.D. Graduate Student
> 352-392-4032
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Received on Tue Jul 13 2010 - 08:30:03 PDT
