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