AMBER Archive (2002)

Subject: Re: error message

From: Holger Gohlke (gohlke_at_scripps.edu)
Date: Wed Oct 16 2002 - 12:38:34 CDT

Hi,

have a look at http://www.amber.ucsf.edu/amber/Questions/linmin.html,
especially at the bottom of the page.

Best regards

Holger

>
> 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 

-- 
+++++++++++++++++++++++++++++++++++++++++++++
Dr. Holger Gohlke
Dept. of Molecular Biology, TPC15
The Scripps Research Institute
10550 N. Torrey Pines Rd.
La Jolla CA 92037  USA
phone: +1-858-784-9788
fax:   +1-858-784-8896
email: gohlke_at_scripps.edu
+++++++++++++++++++++++++++++++++++++++++++++