Hi everyone:
I want to bring to your attention the "amberlite" package prepared by
Romain Wolf (Novartis, Basel). This is a set of simplified tools (based
on AmberTools) to carry out single point and trajectory (mm-gbsa)
analyses of protein-ligand complexes. In addition to the scripts themselves,
Romain has prepared a nice manual that provides nice examples, and helps
users avoid many common problems faced by beginners (and others!).
These tools are released under the GPL. You can get them by going to
your amber11 working directory and typing "cvs update -d amberlite".
Thanks to Romain for putting this together. It's not clear yet whether we
will post this on the Amber web site, or bundle it together to AmberTools
itself. Comments and suggestions are welcome -- posting them here is probably
the best way, but see p. 3 of the amberlite manual for ways to contact Romain
directly.
...regards....dac
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Received on Wed Dec 02 2009 - 13:00:03 PST
