From: STEVE HARDING <Steve.Harding@nottingham.ac.uk>
  To  : RASMB@BBRI.ORG
  Date: Wed, 30 Jun 1999 21:39:42 GMT0BST

Covol1.0

Hello RASMB's

Just a note to say that if anyone's interested, COVOL1.0 is now 
available for estimating the thermodynamic 2nd virial coefficient B 
of macromolecules from 
(i) the triaxial shape of a molecule
(ii) its molecular weight
(iii) an estimate for its hydration
and for charged macromolecular systems..
(iv) the charge (valency) Z on a macromolecule
(v) the ionic strength of the solvent, I.
 
This may help in dealing with the analysis of non-ideal interacting 
systems. 

It is based on covolume theory developed for triaxial 
ellipsoids by John Rallison and myself in the 80's and 
modified Debye Huckel theory for charge developed by Don 
Winzor and Peter Wills.  For representing the triaxial shape the 
inertial fitting procedure to crystal structure pdb files developed 
by Janet Thornton & coworkers is recommended. 

Details can be found in May's Biophys. J. (Harding SE, Horton JC, 
Jones S, Thornton JM, Winzor DJ, Biophys. J. 76, 2432-2438)

Unfortunately it cannot be downloaded from the WEB but I can send you 
2 floppies, one with the programme and a README, the 2nd 
with the support FORTRAN software required to run it.  Despite some 
serious number crunching it should be easy to use (in DOS).

On another note the latest version of MSTAR (MSTAR5/99) for the new 
Beckman data aquisition software should be available from Helmut 
Coelfen shortly (downloadable from the RASMB & NCMH software 
libraries)

Cheers

Steve Harding
NCMH
Nottingham