AMBER Archive (2003)

Subject: Re: AMBER: gibbs pmf calculation

From: Lishan Yao (yaolisha_at_pilot.msu.edu)
Date: Mon Aug 25 2003 - 08:16:03 CDT

Dear Dr. Case:
     Thanks for your response. I looked at the manual again and I found
out that I need (7(I5,1X),2F10.5) format for the first line, and
(4F10.5,2I5) for the second. This is the new input I use:
 
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

    I checked them carefully. They should be right, but then I got the
same error message when I run it.

Sincerely
Lishan

On Wed, 2003-08-20 at 18:13, David A. Case wrote:
> 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 

-- 
Lishan Yao <yaolisha_at_pilot.msu.edu>
MSU

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