From: nishtha mishra (nishtha_svbp_at_yahoo.co.in)
Date: Sat Oct 30 2010 - 08:40:36 CDT
hi,
This is my log file of minimization and i am encountering this problem of bad
contact downhill here .My minimization is running properly
The value of vanderwaal average value is also seems weird to me.
ETITLE: TS BOND ANGLE DIHED
IMPRP ELECT VDW BOUNDARY MISC
KINETIC TOTAL TEMP POTENTIAL TOTAL3
TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG
GPRESSAVG
ENERGY: 0 3336.4541 938.4022 283.2209
1.0162 380581.9359 9999999999.9999 0.0000 0.0000
0.0000 9999999999.9999 0.0000 9999999999.9999
9999999999.9999 0.0000 683540656.5617 646716716.8984 111744.0000
683540656.5617 646716716.8984
OPENING EXTENDED SYSTEM TRAJECTORY FILE
MINIMIZER SLOWLY MOVING 1492 ATOMS WITH BAD CONTACTS DOWNHILL
PRESSURE: 1 1.90154e+08 -7.92153e+06 2.81136e+06 -7.92153e+06 1.87147e+08
8.71793e+06 2.81138e+06 8.71795e+06 2.06294e+08
GPRESSURE: 1 1.612e+08 -7.58164e+06 4.946e+06 -7.69871e+06 1.61927e+08
1.12054e+07 4.88932e+06 1.11196e+07 1.78859e+08
ENERGY: 1 13268.2720 2393.8370 328.8245
7.9060 383377.1007 9999999999.9999 0.0000 0.0000
0.0000 9999999999.9999 0.0000 9999999999.9999
9999999999.9999 0.0000 194531588.3111 167328570.6596 111744.0000
194531588.3111 167328570.6596
what could be the reason?please sort out my problem.
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