AMBER Archive (2003)

Subject: Re: AMBER: antechamber test failure

From: David A. Case (case_at_scripps.edu)
Date: Tue Nov 18 2003 - 16:22:16 CST

On Tue, Nov 18, 2003, Meg McCarrick wrote:
>
> Thanks for your reply, but I resolved the problem late yesterday. My
> version of MOPAC seems to require a space before the first two input lines,
> so I changed the text in antechamber.c to " AM1 MMOK... from the original
> "AM1 MMOK... and did the same with the second line. You may want to modify
> the distributed code if this syntax will work for all MOPAC versions. The
> test jobs are working fine now.

Thanks for the info...I'll look into this. We're really trying to get our
"own" version of semi-empirical QM that we have control over. But what you
suggest looks like it might be help for the present.

..best regards...dave 

-- 

==================================================================
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
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