Re: AMBER: Minimiation (AMBER5/AMBER7) does not reach the tageted rmsd

From: David A. Case <case.scripps.edu>
Date: Thu, 8 Jan 2004 16:15:12 -0800

On Thu, Jan 08, 2004, Anna Schrey wrote:
> dear AMBER community,
>
> I am trying to minimize a protein containing a - manually parametrized -
> small-molecule ligand. This is my sander input file
>
> cut=8.0,

You need to set cut to a large value (say 999.) in order to get reliable
minimizations.

> ntmin=0, ncyc=10, ntb=0,nmropt=y,

nmropt is an integer (0,1,2) not a letter

...good luck...dac 

-- 
==================================================================
David A. Case                     |  e-mail:      case.scripps.edu
Dept. of Molecular Biology, TPC15 |  fax:          +1-858-784-8896
The Scripps Research Institute    |  phone:        +1-858-784-9768
10550 N. Torrey Pines Rd.         |  home page:                   
La Jolla CA 92037  USA            |    http://www.scripps.edu/case
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Received on Wed Jan 14 2004 - 15:53:15 PST
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