Subject: volume computations

From: Bernard Pirard <[email-masked]>
Date: Tue, 04 Apr 95 16:24:56 +0100

Dear colleagues, 
	Last monday, we asked a question dealing with
softwares available for volume computations. Please find
enclosed a summary of the replies. 
	Yours sincerely, 

	Benrard Pirard
	Florence Lebon.

 Hi both,
    I asked a simmilar question about 6 months ago and got an excellent code from:
 Larry Dodd,  [email-masked]    or
 Doros Theodorus    [email-masked]

   Good luck,
    John Waite

I suggest that you also consider SAVOL. SAVOL2 is available directly
from Robert Pearlman, University of Texas.  SAVOL, from QCPE.  Both
are very fast, and as far as I know, accurate.  The user can set
van der Waals radii, radius of the solvent sphere, and separate the
atoms of the ligand into groups for which the volume and surface
area will be calculated separately.

Yvonne Martin
Computer Assisted Molecular Design Project
Abbott Laboratories

Hello

	There is a free code developed by a student at our site, it is
in ftp.iqm.unicamp.br/pub/chemistry/molecular_surface/surf, there you'll
find:
	surf-ps.doc.z   the paper published in Computers & Chemistry in
			Postscript format
	surf.doc.z      The same paper but (I'm not sure) in troff format
        surf.f.z        the program itself 

the .z sufix means it was compressed using GNU gzip

Regards

Pedro

Let me suggest the use of GEPOL available from power.ci.uv.es last time I looked
for it. In the source you would find several references explaining the methods
used in the program. Also there is a recent article in J. Comp. Chem. (look
for Pascual-Ahuir et. al in the CCL periodicals directories)

Hope this help.

	Dr. Rafael R. Pappalardo
	Dept. of Physical Chemistry, Univ. of Seville (SPAIN)
	e-mail: [email-masked]

We used MSEED from QCPE for surface area claculations the advantage of this was
that derivatives could be calculated

Roger.