Re: Can someone PLEASE explain the "firsttimestep" parameter ?

From: surendra negi (negi009_at_yahoo.com)
Date: Wed Mar 22 2006 - 18:19:39 CST

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there is not much change in energy as can be seen from

following example.

ETITLE: TS BOND ANGLE
DIHED IMPRP
          ELECT VDW BOUNDARY
MISC KINETIC
          TOTAL TEMP TOTAL2
TOTAL3 TEMPAVG
       PRESSURE GPRESSURE VOLUME
PRESSAVG GPRESSAVG

HEATING END
ENERGY: 555000 1569.6941 4406.4466
2475.5994 252.0731
   -182889.7556 13037.1894 0.0000
0.0000 33783.6062
   -127365.1467 309.6410 -127318.3289
-127317.1572 310.0426
    -18526.6646 -12.7110 521738.9210
-0.0414 -0.0297

FREE MD BEGIN
ENERGY: 555000 1569.8221 4407.0122
2475.7353 252.0349
   -182889.4337 13037.0512 0.0000
0.0000 33708.8900
   -127438.8880 308.9562 -127149.5853
-127149.5853 308.9562
    -18469.5945 -2.5612 521738.5774
-18469.5945 -2.5612

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