From schw0531@compszrz.zrz.tu-berlin.de Mon Feb 15 06:58:31 1993 Date: Mon, 15 Feb 93 05:58:31 +0100 From: Prof. Dr. Helmut Schwarz Message-Id: <9302150458.AA10604@compszrz.zrz.tu-berlin.de> To: CHEMISTRY@ccl.net, h8714031%hkuxa.hku.hk@OHSTVMA.ACS.OHIO-STATE.EDU Subject: Re: MO Plotting program! I am looking for a program that can plot the MO graphically. I am using GAMESS. There is a program pltorb that can plot the MO on X-windows and postscript. I want to know whether there is a package that can plot the MO in 3D. Thanks in advance!!! K.W.Mok Email h8714031@hkuxa.hku.hk There is a program PSI88 (or mayby a later version) for a 3D Orbital plot. It has also an interface to GAUSSIAN-XX series programs, and the eigenvector can be extracted from the checkpoint file. Authors: William L. Jorgensen Daniel L. Severance Department of Chemistry Yale University P.O. Box 6666 New Haven, CT 06511, USA. Phone (203) 432-6288 Fax (203) 432-6144 Internet: dan@rani.chem.yale.edu Dan Severance informed me, he is still working on the source and so try to get more informations from the attached E-Mail Jan Hrusak From chs1nt@surrey.ac.uk Mon Feb 15 12:59:24 1993 From: Dr Nicholas P Tomkinson Message-Id: <9302151304.AA06982@central.surrey.ac.uk> Subject: SGI vs IBM To: chemistry@ccl.net Date: Mon, 15 Feb 93 12:59:24 GMT Dear All, I got a large response to the SGI/IBM question I raised earlier and there was a general consensus. If you are interested in speed of number crunching fortran code, then SGI is not a runner, IBM are faster and something like a DEC alpha would be worth considering as they are fast and reliable. If you intend using graphics software then SGI are superior in many respects. They are not brilliantly fast at calculations but most graphics coders are still writing for SGI in the first (and sometimes only) instance. This may change when people start writing molecular modelling software for X-windows (which can't be far off) but in the meantime the SGI GL is the platform for mol. graphics and SGI seem to be still in the lead as far as implementing that is concerned. The support is good and the machines are trouble and maintenance free (comparatively). The IBM operating system AIX has also come in for some criticism as being buggy. Nick Tomkinson From grzesb@asp.biogeo.uw.edu.pl Mon Feb 15 17:45:37 1993 Date: Mon, 15 Feb 93 16:45:37 +0100 From: grzesb@asp.biogeo.uw.edu.pl (Grzegorz Bakalarski) Message-Id: <9302151545.AA27361@asp.biogeo.uw.edu.pl> To: CHEMISTRY@ccl.net Subject: DMOL USERS: Problems with el. potential ?!! Organization: Dept. Of Biophys. Univ. of Warsaw Poland We have calculated some electrostatic potentials for very simple systems (like H20, H2S) using DMOL ( It is installed on our ESV workstation). We got strange results. For exaple for abouot 50000 point of grid around water molecule in one point there was NaN, in one point negative value and in all others positive values. Moreover far from molecule potential looks like potential of monopole ( should be dipole). Have you got any comments ? Suggestions ? Solutions ? Best wishes, Grzegorz Bakalarski grzesb@asp.biogeo.uw.edu.pl O.O.