Dear Amber Users,
I am trying to run a minimization after running normal MD. But I keep
getting the error
.... RESTARTED DUE TO LINMIN FAILURE ....
Initially it was shown when I switch from steepest descent to conjugate
gradient. So I thought I'll run steepest descent alone for some time,
though it runs for a longer time, I keep getting the same error. I went
through the previous mail list, wrote output after every step , i.e. ntpr=1
but again I didn't observe a drastic change in the output, except that the
minimization run terminates abruptly. Why am I getting this error, is there
a separate protocol for minimizing after MD?
NSTEP ENERGY RMS GMAX NAME NUMBER
2845 -3.4364E+05 1.8492E-02 1.3435E+00 CB 2927
BOND = 25892.3505 ANGLE = 1549.4391 DIHED =
5907.2057
VDWAALS = 56818.1390 EEL = -462981.0238 HBOND =
0.0000
1-4 VDW = 2027.6859 1-4 EEL = 27146.2323 RESTRAINT =
0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
2846 -3.4364E+05 1.8492E-02 1.3435E+00 CB 2927
BOND = 25892.3505 ANGLE = 1549.4391 DIHED =
5907.2057
VDWAALS = 56818.1390 EEL = -462981.0238 HBOND =
0.0000
1-4 VDW = 2027.6859 1-4 EEL = 27146.2323 RESTRAINT =
0.0000
.... RESTARTED DUE TO LINMIN FAILURE ...
FINAL RESULTS
I also tried ntwr=-1 to visualize the output restrt_nstep, but I didn't get
any output.
Is this disabled in amber12?
Thanks in advance,
Soumya
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Received on Sun Apr 07 2013 - 23:30:02 PDT
