AMBER Archive (2003)

Subject: Re: AMBER: gibbs pmf calculation

From: David A. Case (case_at_scripps.edu)
Date: Wed Aug 20 2003 - 17:13:23 CDT

On Wed, Aug 20, 2003, Lishan Yao wrote:

> I want to use gibbs to do a pmf calculation. But I always get this
> error message:
>
> fmt: read unexpected character
> apparent state: unit 5 named gibbs.in
> last format: (F10.0,10I5)
> lately reading sequential formatted external IO

This means what it says: the error is in the file gibbs.in, using a format
(F10.0, 10I5)

> 15468, 1155, 0, 0, 1, 0, 0, 1.00000, 0.50000
> 1000.00000, 3.50000,1000.00000, 8.00000, 0, 0
> 15468, 1155, 0, 0, 1, 0, 0, 0.40000, 0.00000
> 1000.00000, 8.50000,1000.00000, 20.00000, 0, 0

The above lines don't look like they are formatted correctly. I can't quite
tell what they are supposed to be, but please check the input descriptions
in the Users' Manual carefully. Gibbs does not use comma-delimited free
format input.

>
> Basically it stops when reading topology file. Can anyone tell me
> what is wrong? Thanks.

I don't think your conclusion here is correct; see the error message cited
above.

...dac 

-- 

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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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