From: Brian Bennion (brian_at_youkai.llnl.gov)
Date: Fri Dec 19 2003 - 13:04:56 CST
Hello
I have a protein,ligand,water system that I am minimizing a compartment at
a time. Ie hold water constant while I minimize protein using the
fixedatoms switch and associated pdb files.
During the minimization of protein only, my log doesn't register any
values for angles and Torsions, see log snippet below. (lines add for
clarity)
Has anyone seen this behavior? I know I must have set something up
wrong....
TIMING: 1000 CPU: 459.26, 0.4558/step Wall: 479.792, 0.468245/step, 0
hours remaining, 23163 kB of memory in use.
ETITLE: TS BOND ANGLE DIHED
IMPRP ELECT | VDW | |
BOUNDARY MISC | KINETIC | TOTAL TEMP
TOTAL2 TOTAL3 | TEMPAV | |
G PRESSURE |GPRESSURE | VOLUME |PRESSAVG
GPRESSAVG | | |
\/ \/ \/
ENERGY: 1000 148.8830 0.0000 0.0000
103.9911 -570385.5058 -1214.2442
0.0000 0.0000 0.0000 -571346.8759 0.0000
-571346.8759 -571346.8759 0.000
0 -431.4039 -395.9418 332998.5650 -431.4039
-395.9418
WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 1000
WRITING COORDINATES TO OUTPUT FILE AT STEP 1000
WRITING VELOCITIES TO OUTPUT FILE AT STEP 1000
-- ***************************************************************** **Brian Bennion, Ph.D. ** **Computational and Systems Biology Division ** **Biology and Biotechnology Research Program ** **Lawrence Livermore National Laboratory ** **P.O. Box 808, L-448 bennion1_at_llnl.gov ** **7000 East Avenue phone: (925) 422-5722 ** **Livermore, CA 94550 fax: (925) 424-6605 ** *****************************************************************
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