Could somebody explain the following message:
NSTEP ENERGY RMS GMAX NAME NUMBER
74400 -2.7789E+01 1.3802E-04 1.0058E-03 P 383
BOND = 10.2627 ANGLE = 80.9812 DIHED =
358.1300
VDWAALS = -415.1575 EEL = -52.6372 HBOND =
0.0000
1-4 VDW = 143.8303 1-4 EEL = -153.1985 RESTRAINT =
0.0000
.... RESTARTED DUE TO LINMIN FAILURE ...
.... RESTARTED DUE TO LINMIN FAILURE ...
FINAL RESULTS
NSTEP ENERGY RMS GMAX NAME NUMBER
74421 -2.7789E+01 5.9667E-04 5.5544E-03 H3 374
BOND = 10.2631 ANGLE = 80.9810 DIHED =
358.1300
VDWAALS = -415.1575 EEL = -52.6372 HBOND =
0.0000
1-4 VDW = 143.8302 1-4 EEL = -153.1987 RESTRAINT =
0.0000
***** REPEATED LINMIN FAILURE *****
Thanks a lot in advance for any responses
Best wishes,
vlad
--
Vlad Cojocaru
Max Planck Institut for Biophysical Chemistry
Deparment: 060
Am Fassberg 11, 37077 Goettingen, Germany
tel: ++49-551-201.1389
e-mail: Vlad.Cojocaru_at_mpi-bpc.mpg.de
Received on Wed Oct 16 2002 - 10:25:01 PDT
