CHARMM c35b2 coming to Biowulf (Biowulf)

The CHARMM c35b2 release has been implemented on Biowulf, and now includes
support for the new Infiniband nodes, along with numerous other changes
since c34b1, the most recent release currently available via the  "mpicharmm"
cover script.  CHARMM doumentation for c35b2 has also been added to the
Biowulf web pages.

I'm asking for volunteers to help test the new executables and a new cover
script; please email me for me further information.  Once this final stage
is completed, I will send another message announcing general availability
and additional details.

I'm also looking for suggestions for features to include.  The default
configuration for compiling CHARMM does not include everything in the
documentation, and this is a good opportunity to request features of
interest.

I'd also like to know which CHARMM release versions people are actually
using, as I'm considering some changes to the existing cover scripts
"qcharmm" and "mpicharmm", especially removing support for older versions,
and probably making c33b2 the default.  (Note that neither of these will
include support for c35b2; a new cover script has been developed.)

Comments and suggestions are invited.

--
Rick Venable     5635 FL/T906
Membrane Biophysics Section
NIH/NHLBI Lab. of Computational Biology
Bethesda, MD  20892-9314   U.S.A.
(301) 496-1905   venabler AT nhlbi*nih*gov