Dear All
I want to minimize the structure but when simulation start the values of
VDWAALS not show. is it due to poor starting structure or structure have
more clashes. KIndly tell hoe i can remove the clashes through MD
simulation. Regards
NSTEP ENERGY RMS GMAX NAME NUMBER
1 3.3484E+18 9.6235E+17 4.9465E+20 C 6484
BOND = 5320.4918 ANGLE = 24456.6551 DIHED =
20708.3171
VDWAALS = ************* EEL = -645997.9707 HBOND =
0.0000
1-4 VDW = ************* 1-4 EEL = 56119.7849 RESTRAINT =
0.0000
thanks
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Nov 28 2017 - 03:30:02 PST
