hi, AMBERs
when I perform the minimization of protein with maxcyc=2000 and ncyc=1000,
the part result is as following:
.... RESTARTED DUE TO LINMIN FAILURE ...
FINAL RESULTS
NSTEP ENERGY RMS GMAX NAME NUMBER
1114 -1.9595E+04 1.2255E+01 4.2777E+01 O 4696
BOND = 23.8142 ANGLE = 147.2428 DIHED = 355.2530
VDWAALS = 527.0710 EEL = -23343.6405 HBOND = 0.0000
1-4 VDW = 271.0997 1-4 EEL = 2423.8075 CONSTRAINT = 0.0000
***** REPEATED LINMIN FAILURE ***** | | ELAPSED TIME = 2314.087 TOTAL
TIME = 2314.087
I want to know why it finishs at NSTEP=1114 rather than 2000?
Thank in advance!
zhang
Received on Tue Dec 19 2000 - 07:44:47 PST
