trajectories in ascii floating point?

David Konerding dek at socrates.ucsf.edu
Fri Nov 14 02:15:27 EST 1997


Hi, xplorers,

I am a bit new to xplor, but am picking it up quickly.

I would like to run dynamics, with the coordinates periodically
saved to an output file, using ascii format with floating point
numbers.  XPLOR seems to prefer binary format or hexadecimal
(why!?).  But I figured that with the following commands:

dynamics verlet
   nstep=100
   timestep=0.001
   iasvel=maxwell 
   firsttemperature=300
   nprint=25
   trajectory=test.crd
   nsavc=1
   asci=true
   format=12F12.3
end
write coordinates 
   from=main 
   output=test.pdb 
end

I should get a trajectory coordinate file containing floating point
coordinates.  However, all of the coordinates are 0.0.
The output PDB file at the end is OK.  Hexadecimal format appears OK:

CORD
7A5A407B09AE7AAB2C7A576E7AEDC47A8EF87A71D27AFD2E7ADED97A7A6F7B20EA7AF454
7AA5947ADF487AD6B77AA02B7AB6577ADCC87AC14A7AEE397AF1C67AB4CF7AE5A07AAF14

but I have not converted these numbers to decimal floats to confirm
whether they are correct.

Many thanks for any help that can be provided

Dave



-- 
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Email: dek at cgl.ucsf.edu    David Konerding     WWW: http://picasso.ucsf.edu/~dek
--------------------------------------------------------------------------------
Snail: Graduate Group in Biophysics
Medical Sciences 926, Box 0446
University of California
San Francisco, CA 94143



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