Re: [AMBER] Any tutorial on 3D-RISM calculation with AMBER10?

From: Tyler Luchko <tluchko.ualberta.ca>
Date: Fri, 19 Aug 2011 14:10:47 -0400

Hi Catherine,

3D-RISM requires AmberTools 1.4 or, preferably, 1.5.

Unfortunately, there are no 3D-RISM tutorials at this time. There are, however, many examples in the AmberTools test directory and some information in the user manual. You will need to run 1D-RISM first (see examples in $AMBERHOME/Ambertools/test/rism1d) and use the .xvv output file for 3D-RISM. 3D-RISM is accessed either through NAB or through the executable rism3d.snglpt (see examples in $AMBERHOME/Ambertools/test/nab).

Tyler

On 2011-08-19, at 10:20 AM, Catein Catherine wrote:

>
> Dear Sir/Madam,
> Could you mind to let me know if there are any tutorial on doing 3D-RISM calculation?
> Is 3D-RISM able to be done with AMBER10?
> Best regards,
> Catherine
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>


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Received on Fri Aug 19 2011 - 11:30:07 PDT
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