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 ----------------------------------------------------------------------- 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 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% --- 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 --- ----------------------------------------------------------------------------- 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 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% --- 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 --- ------------------------------------------------------------------------------ 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 ---