Attached is my anneal script.
Thanks,
Charlie
On Nov 3, 2011, at 12:15 PM, Ben Roberts wrote:
> Hi Charlie,
>
> On 3/11/2011, at 1:06 p.m., Charles Johnson wrote:
>
>> I am not sure what the mdin file is.
>
> It's the file that you specify using the "-i" flag on the command line when you invoke sander, or, failing that, the file called "mdin" in your working directory. See section 2.3 in the Amber 11 manual, or the equivalent section in the manual for the version of Amber you're using. You must have an mdin file in order for the simulation to proceed.
>
> Regards,
> Ben
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--
Charles A. Johnson
Graduate Student
Department of Chemistry
Saint Louis University
Monsanto Hall 214
3501 Laclede Ave.
St. Louis, MO 63103-2010
Fax: (314) 977-2521
Email: cjohns98.slu.edu
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- application/octet-stream attachment: anneal.in
Received on Thu Nov 03 2011 - 10:30:05 PDT
