If I remember correctly, arp/warp and/or phenix/resolve can do something
of that kind. Did you check the documentation of these programs?
Tim
--
Tim Gruene
Institut fuer anorganische Chemie
Tammannstr. 4
D-37077 Goettingen
GPG Key ID = A46BEE1A
On Wed, 6 Jan 2010, Simon Kolstoe wrote:
Dear ccp4bb
A structure I have recently finished has a cavity with four waters in it. I
am wondering if I might be able to fit a small molecule in the same place.
Does anyone know a way of making some type of map of this cavity and then
searching through a small molecule library to see what might fit in it (I'm
guessing there is commercial software that will do this however I am after
something without large financial commitments!)?
Thanks,
Simon
