Dear AMBER users,
I have coded my own version of the AMBER potential for use with some of
our own programs. I am currently looking for a routine which could
calculate solvent-accessible surface areas for individual atoms within
a polypeptide and their gradients (and even second derivatives if
possible) if supplied with a list of vdW radii and atomic positions.
Ideally it would be written in f77, but I'm not too bothered. I have come
across Werner Braun's GETAREA routine and this looks ideal, but
unfortunately I have not been able to get in touch with him. Can anybody
help me??
Thanks,
Paul Mortenson
-------------------------------------------------------------------------
Paul Mortenson Room 248, Department of Chemistry
Downing College
http://brian.ch.cam.ac.uk/~pnm20/
Cambridge Work Tel. 01223 336530
CB2 1DQ Mobile 07790 141252
Tel. 01223 321495 Messages to mobile: pnm20_at_sms.genie.co.uk
"The most exciting phrase to hear in science, the one that heralds new
discoveries, is not 'Eureka!' (I found it!) but 'That's funny ...'"
-- Isaac Asimov
Received on Wed Jul 19 2000 - 06:27:24 PDT
