MINIMIZER SLOWLY MOVING 810 ATOMS WITH BAD CONTACTS DOWNHILL

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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