Hi,
I am wondering about several things in the Sander-output file:
NSTEP = 500 TIME(PS) = 1.000 TEMP(K) = 276.00 PRESS = 298.0
Etot = -28036.8863 EKtot = 5186.3037 EPtot = -33223.1900
BOND = 134.3085 ANGLE = 261.4501 DIHED = 360.3181
1-4 NB = 170.6899 1-4 EEL = -355.7682 VDWAALS = 4121.5170
EELEC = -38083.3918 EHBOND = 0.0000 RESTRAINT = 167.6865
EAMBER (non-restraint) = -33390.8765
EKCMT = 2441.6776 VIRIAL = 1856.7857 VOLUME = 90915.1603
Density = 1.0598
1. In which units is the VOLUME given?
2. What are the 1-4 NB and 1-4 EEL terms for?
3. What does EKCMT mean?
Thanks for your help
Anke
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Received on Tue Jan 21 2003 - 06:07:25 PST
