Dear Amber users
As written in the title, I observed that the energy was increasing
during minimization.
I have no idea how this can happen.
Can someone give me a clue?
My input script is
Minimization
&cntrl
imin=1, ntb=0
cut=12.0, maxcyc=500,
ncyc=200,
ntpr=50, ntwx=50,
/
and part of output file...
NSTEP ENERGY RMS GMAX NAME NUMBER
1 -1.9865E+04 1.5878E+01 1.1125E+02 C 965
BOND = 599.2317 ANGLE = 1522.8469 DIHED =
2287.4830
VDWAALS = 471.9236 EEL = -36091.9765 HBOND =
0.0000
1-4 VDW = 761.8411 1-4 EEL = 10583.6111 RESTRAINT =
0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
50 -2.3595E+04 4.3842E+00 5.3189E+01 CD 305
BOND = 1192.1985 ANGLE = 448.7534 DIHED =
2039.5765
VDWAALS = 161.7857 EEL = -38717.9897 HBOND =
0.0000
1-4 VDW = 680.5780 1-4 EEL = 10599.9418 RESTRAINT =
0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
100 -2.1280E+04 3.0497E+00 5.1870E+01 CD 305
BOND = 1266.9256 ANGLE = 419.0082 DIHED =
2011.7204
VDWAALS = 243.6493 EEL = -36510.3633 HBOND =
0.0000
1-4 VDW = 676.2448 1-4 EEL = 10612.4647 RESTRAINT =
0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
150 -2.0114E+04 1.1655E+00 2.0217E+01 C8 353
BOND = 1343.2741 ANGLE = 407.2768 DIHED =
1997.4958
VDWAALS = 347.0480 EEL = -35503.9183 HBOND =
0.0000
1-4 VDW = 674.2717 1-4 EEL = 10620.2067 RESTRAINT =
0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
200 -2.0058E+04 2.3590E+00 6.9437E+01 C8 353
BOND = 1352.9323 ANGLE = 405.2123 DIHED =
1988.5177
VDWAALS = 425.0084 EEL = -35525.6847 HBOND =
0.0000
1-4 VDW = 672.6239 1-4 EEL = 10623.6826 RESTRAINT =
0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
250 -1.8030E+04 1.6434E+00 3.2121E+01 C8 353
BOND = 1375.9752 ANGLE = 399.9184 DIHED =
1982.8384
VDWAALS = 495.6468 EEL = -33580.7359 HBOND =
0.0000
1-4 VDW = 671.3549 1-4 EEL = 10625.1978 RESTRAINT =
0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
300 -1.5711E+04 2.1607E+00 7.8226E+01 C8 353
BOND = 1391.7504 ANGLE = 400.2929 DIHED =
1977.7489
VDWAALS = 551.5169 EEL = -31327.1371 HBOND =
0.0000
1-4 VDW = 670.4826 1-4 EEL = 10624.5174 RESTRAINT =
0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
350 -1.5031E+04 1.5293E+00 1.4770E+01 O 3933
BOND = 1398.6367 ANGLE = 397.4136 DIHED =
1974.4680
VDWAALS = 603.6433 EEL = -30701.5824 HBOND =
0.0000
1-4 VDW = 670.2490 1-4 EEL = 10626.2041 RESTRAINT =
0.0000
I would appreciate any suggestion.
Cheers,
Wook
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Received on Fri May 13 2011 - 01:30:02 PDT
