amber-developers: ptraj precision

From: Carlos Simmerling <>
Date: Mon, 05 Feb 2007 17:18:20 -0500

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.

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

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:
Stony Brook, NY 11794-5115
Received on Wed Feb 07 2007 - 06:07:24 PST
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