I performed a minimization prior MD with a restrain on the main chain of protein, but it stopped abnormally with the following information,
NSTEP ENERGY RMS GMAX NAME NUMBER
500 -8.8367E+07 2.6492E+11 5.2269E+13 Fe1 4716
BOND = 11384.5592 ANGLE = 630.4843 DIHED = 3017.7653
VDWAALS = 29019.8034 EEL = ************* HBOND = 0.0000
1-4 VDW = 1038.0888 1-4 EEL = 8806.2948 RESTRAINT = 125.4126
EAMBER = *************
Dose it means that the restrain on Fe1 is too small?
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Received on Wed Sep 24 2014 - 05:30:02 PDT
