AMBER Archive (2002)

Subject: Re: mopac

From: David A. Case (case_at_scripps.edu)
Date: Thu Jun 27 2002 - 13:34:34 CDT

On Thu, Jun 27, 2002, David.Rilett_at_astrazeneca.com wrote:

> There is a mopac.sh in amber7 that points to /usr/local/mopac (mopac not
> there).

This is covered in note (5) on p. 8 of the Users' Manual.
>
> I have tried changing path to our tripos and Accelrys mopac dirs with no
> affect (fails antechamber test).

I can't tell much for this description (just "fails the test" is not very
helpful). Many mopac's that I have tried perform poorly, but one assumes that
Tripos or Accelrys are providing good versions, and (if they have compatible
inputs) it should certainly possible to use them.

..hope this helps...dac 

-- 

==================================================================
David A. Case                     |  e-mail:      case_at_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
==================================================================