From: Brian Radak (brian.radak.accts_at_gmail.com)
Date: Thu Feb 26 2015 - 09:41:04 CST
Would it be difficult/possible to implement reading/writing of velocity
files with psfgen? I'm assuming that the underlying binary format for .coor
and .vel files is the same and thus the reading/writing is only really
different in the presumed meaning of the arrays. Is this correct?
What I'd like to be able to do is read in a psf/coor/vel combination, add
new atoms with a patch and then write a new psf/coor/vel combination to
Psfgen can already assign new coordinates to new atoms and I again assume
it would be much the same mechanism to assign velocities (an analog of the
"coord" command). It would also be convenient to simply draw new velocities
from a Maxwell-Boltzmann distribution at a given temperature.
I'm poking around in "tcl_psfgen" at the moment, but not entirely sure what
to make of everything.
-- Brian Radak Postdoctoral Scholar University of Chicago Department of Biochemistry & Molecular Biology Gordon Center for Integrative Science, W323A 929 E. 57th St. Chicago, IL 60637-1454 Tel: 773/834-2812 e-mail: radak_at_uchicago.edu
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