Re: Molecular dynamic protocol...

From: David A. Case <>
Date: Fri 27 Dec 2002 11:25:51 -0800

On Fri, Dec 27, 2002, Andrei Leitão wrote:
> There are no errors in the prmtop file, but the output
> archive shows the following message in the :
> ...
> &wt
> It appears that the comand &wt is not correct. Here is my
> file (this is very similar to the DNA tutorial one):

As the manual indicates (p. 106), section TWO (weight change information)
is only read if nmropt>0, but you have left it at the default value of

Hence, the program is expecting to see the group information where you
have the weight change information, and it thinks "&wt" is the title of
the group information section.

You need to set nmropt=1 in your input file if you want to use weight change
information. If you don't have any nmr restraints, create a dummy file,
and add the command


after your weight change information, but before the group information.

[TEC: we *really* need to replace the group information section of sander...]

..hope this helps...dac

David A. Case                     |  e-mail:
Dept. of Molecular Biology, TPC15 |  fax:          +1-858-784-8896
The Scripps Research Institute    |  phone:        +1-858-784-9768
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Received on Fri Dec 27 2002 - 11:25:51 PST
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