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[Mark Forster <forster-: at :-computing.nibsc.ac.uk>]

 Subject: AMSOL on UNIX platforms.
  	MAIL FROM
 	Mark .J. Forster,
 	Informatics Laboratory,
 	National Institute for Biological Standards and Control (NIBSC),
 	Blanche Lane, South Mimms,
 	Hertfordshire, EN6 3QG, UK.
 	Tel (0707) 54753
 	Fax (0707) 46730
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 Dear netters,
 I am interested in the AMSOL package for incorporating solvent effects into
 semi-empirical calculations (AM1). The package is described in J. Amer.
 Chem. Soc. vol 113, 8552 (1991) and vol 113, 8305 (1991).
 I have e-mailed QCPE and the one of the authors Chris Cramer. AMSOL is a CRAY
 program but I would like to run it on a Silicon Graphics or SUN/SPARC
 workstation.
 Has anyone out their ported AMSOL to a more general UNIX platform. Chris Cramer
 has pointed out the following possible problems.
 >The only barriers are getting all of the
 >double precision function calls and double precision type variables to
 >agree (since the Cray is a 32 bit machine, we compile with double
 >precision disabled, and the problem is avoided). This is tedious, but
 >very straightforward. Additionally, one or two matrix manipulation
 >subroutines (e.g. one called MXM) have to be added to replace the
 >Cray library routines. These are again fairly straightforward.
 If anyone has achieved the port and are willing to distribute it would they
 kindly let me know ? It would also be nice to let QCPE distribute the ported
 version and make AMSOL available to a wider audience.
 Best Wishes
 Mark J. Forster
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