Dear amber users: I have a problem in the minimization. If, when using leap
I do not solvate the system or if I use solvateCap, there is no problem. But
in case I use solvatebox and then perform a minimization, the output looks
like this:
NSTEP ENERGY RMS GMAX NAME NUMBER
50 5.0632E+05 5.7417E+00 2.3511E+01 O 9993
BOND = 59276.8070 ANGLE = 332.6435 DIHED =
647.3963
VDWAALS = 7513.5723 EEL = 436306.8605 HBOND =
0.0000
1-4 VDW = 369.7308 1-4 EEL = 1869.0877 RESTRAINT =
0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
100 -3.7485E+08 9.5844E+09 1.1161E+12 H2 1865
BOND = 67691.4229 ANGLE = 357.0795 DIHED =
650.5018
VDWAALS = 11625.8570 EEL = ************* HBOND =
0.0000
1-4 VDW = 375.1008 1-4 EEL = 1908.3052 RESTRAINT =
0.0000
There is a dramatical change in EEL, the RMS is very big, and the energy
decreases a lot. From this points up to the EEL =**************. There is
nothing rare with the atoms pointed in "NUMBER".
This seems to me very strange. The last structure seems to be Ok. There are
large fluctuations in the enegy values (e+08, e+11)and the message:
..... RESTARTED DUE TO LINMIN FAILURE ...
appears when the step number is the same as ncyc (when the method changes)
If someone note what is happening, please, let me know.
Thanking in advance
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Received on Wed Aug 17 2005 - 00:53:00 PDT
