AMBER Archive (2000)

Subject: Surface areas

From: Pauly M (pnm20_at_clust.ch.cam.ac.uk)
Date: Wed Jul 19 2000 - 08:27:24 CDT

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

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