Hi, all:
I run a one-step sander calculation, but the strange thing is: the ESURF
terms of the following results are different though the difference is quite
small. What happened?
Thanks.
backy
==================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
1 5.8284E+03 1.5240E+00 6.5671E+01 C 2168
BOND = 154.7272 ANGLE = 659.3516 DIHED =
4404.9852
VDWAALS = -3760.5019 EEL = -28285.7013 EGB =
-8889.2859
1-4 VDW = 1673.0420 1-4 EEL = 20972.1181 RESTRAINT =
0.0000
ESURF = 18899.6398
Maximum number of minimization cycles reached.
FINAL RESULTS
NSTEP ENERGY RMS GMAX NAME NUMBER
1 5.8314E+03 1.5240E+00 6.5671E+01 C 2168
BOND = 154.7272 ANGLE = 659.3516 DIHED =
4404.9852
VDWAALS = -3760.5019 EEL = -28285.7013 EGB =
-8889.2859
1-4 VDW = 1673.0420 1-4 EEL = 20972.1181 RESTRAINT =
0.0000
ESURF = 18902.6451
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Feb 14 2011 - 18:30:05 PST
