From owner-chemistry@ccl.net Sat Jun 7 10:22:00 2014 From: "John Keller jwkeller%%alaska.edu" To: CCL Subject: CCL: Looking for a conformer generator program Message-Id: <-50183-140607003830-29760-/dTV3o2+EyubDzykNYkCzw%x%server.ccl.net> X-Original-From: John Keller Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=UTF-8 Date: Fri, 6 Jun 2014 20:38:20 -0800 Mime-Version: 1.0 (1.0) Sent to CCL by: John Keller [jwkeller__alaska.edu] Gustavo, Hyperchem has a 10 day evaluation period. It has a very nice automated conformation search using the directed Monte Carlo method of W. Clark Still. John Keller University of Alaska Fairbanks > On Jun 5, 2014, at 5:59 PM, "Gustavo L.C. Moura gustavo.moura*_*ufpe.br" wrote: > > > Sent to CCL by: "Gustavo L.C. Moura" [gustavo.moura=ufpe.br] > Dear CCL community, > I have been searching for a conformer generator program that can handle acyclic compounds (none of my molecules have flexible rings, yet). I have already tested a few programs, and so far, none has worked to my satisfaction. The program I am looking for should obey some requirements. The requirements are: > 1) The program should use the RMSD of the coordinates to check for equivalent conformers. The first program that I tested employed only the energy to differentiate conformers and was unable to differentiate non-superimposable conformers that happen to have the same energy. > 2) I am not overly concerned with the quality of the molecular mechanics forcefield that will be employed by the program to optimize the geometries of the conformers because I will reoptimize them with quantum chemical methods. However, I need to have a forcefield that is able to handle selenium atoms. > 3) The program should be capable of generating conformers resulting from the rotation around C-OH and C-NH2 bonds. My interest is in the spectroscopic properties (UV-VIS and NMR) of my molecules and rotations around such bonds are very important to me. > So, does anyone on the list know of a conformer generator program that has the characteristics above? > Thank you very much in advance. > Sincerely yours, > Gustavo L.C. Moura> >