Dear Amber developers and users,
We can understand the difficulty and frustrations for new users learning
amber. To make better use of these archives, I was wondering if we can
have a "search" module running over the archive database only (maybe
there's one already?). That'll greatly help us to learn tricks from
experienced users. Thank you very much.
Sincerely,
Margaret S. Cheung
Physics Department 0319
University of California, San Diego
9500 Gilman Drive,
La Jolla, CA 92093-0319
http://www-physics.ucsd.edu/~cheung
On Wed, 16 Oct 2002, Natasja Brooijmans wrote:
> Please check the amber website and the archive of the reflector, since
> this question comes up over and over again.
>
> Also: http://amber.ch.ic.ac.uk/Questions/linmin.html
>
> Hope this helps,
>
> Natasja
>
> Natasja Brooijmans
> Graduate Program in Chemistry & Chemical Biology
> Department of Pharmaceutical Chemistry
> University of California, San Francisco
> San Francisco, CA 94143-0446
> phone: 415-476 8291
> fax: 415-502 1411
> e-mail: nbrooij_at_itsa.ucsf.edu
>
> On Wed, 16 Oct 2002, Vlad Cojocaru wrote:
>
> > 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 - 10:56:50 PDT
