I am reading a trajectory file into ptraj and writing as restart, with
no actions (no imaging, etc).
I don't get quite what is in the traj file, does anyone know why?
The precision error is enough to affect the energies
and I want the actual coordinates from the traj file, not
ones that are +/- 0.000005 etc.
yes, I know that the ones in the traj file aren't exactly
what was in the original MD, but the point is to do an exact
conversion to restart.
thanks
carlos
EXAMPLE
input trajectory file:
18.438 29.157 33.019 18.614 28.133 32.690
output restart from ptraj:
18.4379997 29.1569996 33.0190010 18.6140003 28.1329994 32.6899986
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Carlos L. Simmerling, Ph.D.
Associate Professor Phone: (631) 632-1336
Center for Structural Biology Fax: (631) 632-1555
CMM Bldg, Room G80
Stony Brook University E-mail: carlos.simmerling.stonybrook.edu
Stony Brook, NY 11794-5115
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Received on Wed Feb 07 2007 - 06:07:24 PST
