Dear AMBER
It may be weird, but I was wondering if there is an option (keyword) inside AMBER gives me the right to cancel calculating the interaction between certian atoms.
In other words, I created a group of atoms connected together, I want to keep this of atoms together, regardless the interaction between them.
I used ntr=1 option with defining the restrain parameters. But, during minimization, the job stops after 800 step without any error.
Sorry, my group is a 7 atoms
Any kind of help would be appreciated
Thanks in advance
W. Flak
NSTEP ENERGY RMS GMAX NAME NUMBER
700 -5.5695E+03 1.2955E+00 5.9782E+01 ZA 1
BOND = 366.5000 ANGLE = 0.6844 DIHED = 0.0000
VDWAALS = 892.7567 EEL = -6829.9958 HBOND = 0.0000
1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.5326
EAMBER = -5570.0547
NSTEP ENERGY RMS GMAX NAME NUMBER
750 -5.5923E+03 4.0307E-01 5.1912E+00 ZA 1
BOND = 369.4249 ANGLE = 0.5592 DIHED = 0.0000
VDWAALS = 909.1502 EEL = -6872.0083 HBOND = 0.0000
1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.5675
EAMBER = -5592.8739
NSTEP ENERGY RMS GMAX NAME NUMBER
800 -2.7801E+04 1.1340E+05 4.7350E+06 O 197
BOND = 594.3819 ANGLE = 8.6889 DIHED = 0.0000
VDWAALS = 1254.2891 EEL = -29686.0122 HBOND = 0.0000
1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 27.3736
EAMBER = -27828.6522
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Received on Fri Oct 08 2010 - 15:30:03 PDT
