CCL: Programs for molecular surface calculations and a question about
QCPE
- From: "Marc Baaden" <baaden%x%smplinux.de>
- Subject: CCL: Programs for molecular surface calculations and a
question about QCPE
- Date: Mon, 27 Apr 2009 18:02:07 -0400
Sent to CCL by: "Marc Baaden" [baaden---smplinux.de]
Dear CCL,
I am currently looking for programs performing molecular surface calculations.
Of course there are lots of them as well as a wealth of algorithms. I do however
have a number of
restrictions which seem to limit the number of candidates (I haven't found any
so far..):
- I want to use the software within another (open-source) project, so source
should be available,
modifiable and redistributable
- performance is very important
- parallelisation/parallelizability would be great
- approximation is acceptable
- the code should determine a mesh, ie vertices, faces and normals
I'd be very grateful for any suggestions. Thank you in advance!
Marc Baaden
By the way, I was also testing programs referred to in publications etc. and one
of those is MSEED. It is
supposed to be available via QCPE, but I actually couldn't find any working
webpage with access to
QCPE programs. Has QCPE disappeared?