AMBER Archive (2005)

Subject: AMBER: problem in minimization

From: Gustavo Pierdominici Sottile (gsottile_at_unq.edu.ar)
Date: Tue Feb 08 2005 - 12:31:17 CST

Hi, I write because when doing a minimization there is a failure that donīt
know what it means.
At the end the following message appears:
   .... RESTARTED DUE TO LINMIN FAILURE ...

                    FINAL RESULTS

   NSTEP ENERGY RMS GMAX NAME NUMBER
   1623 -1.4047E+05 2.9559E+00 1.1823E+02 SG 2210
 BOND = 6046.0718 ANGLE = 1186.5232 DIHED =
2344.3932
 VDWAALS = 15063.1781 EEL = -186357.8509 HBOND =
0.0000
 1-4 VDW = 1431.4182 1-4 EEL = 19816.0110 RESTRAINT =
0.0000
     ***** REPEATED LINMIN FAILURE *****
If I plot the energy, it seems to be write. Firstly it decays and then it
arrives to a plateau.
Pd: In the last mail I wrote because SANDER does not write. The problem was
that I ommited ntb=0, the default value was 1, and in the .top file there
was not the information that was neccesary

Thanks in advance

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