CCL: Looking for simple conformation analysis tool
- From: "Joseph M Leonard"
- Subject: CCL: Looking for simple conformation analysis tool
- Date: Tue, 11 Dec 2007 13:05:44 -0500
Folks, can anybody suggest an open-source conformational analysis
program that accepts a single structure, a small set of parameters and
generates a set of low-energy conformers. It would have to include
some kind of force field, although it doesn't have to be complex...
Why do I want this? We'd like to demonstrate how to connect
compute codes to GUI codes, and need something to provide as an
example, along with the interface, pre- and post-processing code
required. A one-stop shop as it were. This struck me as a pretty
prototype for much of the interface work people need to do.
Thanks in advance!
"That's a paradox. Could blow a hole in
the space-time continuum the size of... Well, actually the exact size of
Belgium. That's a bit undramatic, isn't it... Belgium?"