[AMBER-Developers] 3D-RISM SANDER interface changes

From: Tyler Luchko <tluchko.rci.rutgers.edu>
Date: Thu, 28 Jan 2010 18:28:19 -0500


For those who have been using 3D-RISM in SANDER, I have just checked in
some changes to the interface that are not backwards compatible.
Basically, 3D-RISM parameters have been moved from the &cntrl namelist
to a new &rism namelist and some keywords have changed or have
disappeared. This only affects the mdin file. Tests in
$AMBERHOME/test/rism3d/ have been updated and may be used as examples.
There is also some very basic documentation now in
$AMBERHOME/doc/Amber11.lyx that identifies and explains keywords and
their default values.

Hopefully, these will be the only UI changes until Amber12. However, If
you have any problems or suggestions, please let me know.


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Received on Thu Jan 28 2010 - 15:30:02 PST
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