MOBOSOL in this directory has been taken from
crocus.medicine.rochester.edu (128.151.16.31). See the following
mails. There is an error in the the name of the ftp site in the
first mail which is corrected in the second one. The third one
informs about a bug in the program.
Raimo Uusvuori 12.3.1993, CSC
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From jpj@lotus.medicine.rochester.edu Fri Mar 12 10:35:36 1993
Date: Tue, 28 Jul 92 19:16:39 GMT
From: "Jeffrey P. Jones"
To: CHEMISTRY@ccl.net
Subject: MOBOSOL
Hello:
We have been offering AMSOL incorporated into MOPAC via anonymous
ftp. We now offer a modified version that gives you the option to
perform full SCF derivatives and we have incorporated the NBO
program of Glendening, Reed and Weinhold into the package. We have found
NBO to be almost as useful with MOPAC as with G92.
NBO appears to work with the solvation calculations except we have had some
problems in very specific cases when we perform a NBO-AMSOL(fullSCF)-UHF
calculation.
The file is now called MOBOSOL.tar.Z and can be obtained via anonymous ftp
from crocus.rochester.medicine.edu in the jones directory.
This file includes manuals for AMSOL, MOPAC and a short manual detailing
how to use the modifications.
##############################################################################
Surface Mail
Jeffrey P. Jones
U. of Rochester
Department of Pharmacology
601 Elmwood Ave.
Rochester, NY 14642
internet jpj@lotus.medicine.rochester.edu
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OSCPOST@ccl.net : send something from chemistry; FTP: www.ccl.net
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From jpj@lotus.medicine.rochester.edu Fri Mar 12 10:35:45 1993
Date: Wed, 29 Jul 92 13:07:11 GMT
From: "Jeffrey P. Jones"
To: CHEMISTRY@ccl.net
Subject: MOBOSOL
Sorry for the confusion. The ftp site for MOBOSOL is
crocus.medicine.rochester.edu or 128.151.16.31.
##############################################################################
Surface Mail
Jeffrey P. Jones
U. of Rochester
Department of Pharmacology
601 Elmwood Ave.
Rochester, NY 14642
internet jpj@lotus.medicine.rochester.edu
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
---
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---
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From jpj@lotus.medicine.rochester.edu Fri Mar 12 10:35:51 1993
Date: Wed, 5 Aug 92 17:56:02 GMT
From: "Jeffrey P. Jones"
To: CHEMISTRY@ccl.net
Subject: MOBOSOL BUG FIX
Hello:
A bug has been reported and fixed for the MOBOSOL code when it
is used with the envaq keyword. The envaq correction were only made
for reaction coordinate calculations.
This can be corrected by retrieving the new readmo.f file from
crocus.medicine.rochester.edu. The code is in the jones directory.
The compressed tar mobosol has the correction incorporated and
a executable for SGI machines (monbo3).
I would like to thank Vidana C. Epa for alerting us to the problem.
It just goes to show that you get what you pay for (sometimes) !
##############################################################################
Surface Mail
Jeffrey P. Jones
U. of Rochester
Department of Pharmacology
601 Elmwood Ave.
Rochester, NY 14642
internet jpj@lotus.medicine.rochester.edu
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
---
Administrivia: This message is automatically appended by the mail exploder.
CHEMISTRY@ccl.net --- everybody; CHEMISTRY-REQUEST@ccl.net --- coordinator only
OSCPOST@ccl.net : send something from chemistry; FTP: www.ccl.net
---
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