Dear all,
I am doing simulation as tutorial B1 section 5. But the second minimization always terminates by itself. The last output is following.
NSTEP ENERGY RMS GMAX NAME NUMBER
1150 -2.1849E+05 2.1469E+05 3.4874E+07 S1 98
BOND = 7746.4403 ANGLE = 286.5608 DIHED = 115.8622
VDWAALS = 19972.4948 EEL = -247627.5522 HBOND = 0.0000
1-4 VDW = 151.0176 1-4 EEL = 865.3288 RESTRAINT = 0.0000
What happened?
Thanks,
Xiaoquan Sun.
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Sep 02 2013 - 14:00:03 PDT
