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 Mon Jul 12 2010 - 20:00:03 PDT
