AMBER Archive (2000)

Subject: one question

From: Zhangxd (zhangxd_at_alien.biochem.wfubmc.edu)
Date: Tue Dec 19 2000 - 09:44:47 CST


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