From chemistry-request@ccl.net Mon Apr 8 16:10:39 1991 Date: Mon, 08 Apr 91 13:48:53 CET From: "Jan P. Radomski" Subject: Re: MM2 and NMR To: chemistry@ccl.net Status: R I would appreciate more info on Clark Still's package MacroModel. Is there version ported to PC486 available, and if so, where/whom to ask? The second problem is more specific. We are using MOPAC/PM3 (Ver.4) to study conformational dependencies of various analogs of proline. While geometry optimizations for a neutral (i.e. not dissociated, or zwitterionc) forms yielded fairly good results; for ionic forms (esp. zwitterions) we've got some strange effects. The same occured at the ab initio level, however, we could run our tests only using STO-3G base. I'm looking for a lead on using various approaches to modeling ionic forms geometries of amino acids and peptides. Jan P. Radomski Department of Chemistry, Warsaw University, Pasteura 1, PL-02-093 Warsaw, Poland. From chemistry-request@ccl.net Mon Apr 8 17:55:09 1991 Date: Mon, 8 Apr 91 17:32 EST From: "DOUGLAS A. SMITH" Subject: MacroModel To: chemistry@ccl.net Status: R MacroModel runs on VAX VMS, DECstations, Crays, Apollos, and particularly on SGI. No other ports are available to the best of my knowledge (which is admittedly limited). You can get more information from Clark Still at Columbia, email: sl$model@cuchem.bitnet. Doug Smith Assistant Professor of Chemistry University of Toledo Toledo, OH 43606-3390 voice 419-537-2116 fax 419-537-4033 email FAX0236@UOFT02.UTOLEDO.EDU