Dear Amber Users ,
While carrying out energy minimization using non periodic boundary
conditions using igb=1 .
Even after going through steepest descent minimization , my system shows a
high energy .Is it normal to get this in cyclic compounds .
NSTEP ENERGY RMS GMAX NAME NUMBER
1800 6.8299E+01 3.0163E-03 1.7630E-02 C2 53
BOND = 3.8707 ANGLE = 44.7856 DIHED =
8.7678
VDWAALS = -1.7451 EEL = 0.5667 EGB =
-1.7387
1-4 VDW = 12.2132 1-4 EEL = 1.5783 RESTRAINT =
0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
1900 6.8299E+01 2.4809E-03 1.1919E-02 C2 53
BOND = 3.8704 ANGLE = 44.7861 DIHED =
8.7674
VDWAALS = -1.7450 EEL = 0.5667 EGB =
-1.7387
1-4 VDW = 12.2132 1-4 EEL = 1.5783 RESTRAINT =
0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
2000 6.8299E+01 1.5407E-03 6.8580E-03 C2 28
BOND = 3.8706 ANGLE = 44.7863 DIHED =
8.7669
VDWAALS = -1.7449 EEL = 0.5667 EGB =
-1.7387
1-4 VDW = 12.2132 1-4 EEL = 1.5783 RESTRAINT =
0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
2100 6.8298E+01 1.0520E-03 3.1501E-03 H16 26
BOND = 3.8707 ANGLE = 44.7866 DIHED =
8.7665
VDWAALS = -1.7448 EEL = 0.5667 EGB =
-1.7387
1-4 VDW = 12.2132 1-4 EEL = 1.5783 RESTRAINT =
0.0000
Your suggestions are highly appreciated .
Thanks
John.
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Received on Mon Mar 01 2010 - 21:00:03 PST
