From owner-chemistry@ccl.net Thu Jun 28 08:56:01 2018 From: "joan,+,chelem.co.il joan,+,chelem.co.il" To: CCL Subject: CCL: Continuous Symmetry Measures - A computational chemistry case study Message-Id: <-53361-180628063521-30941-srxlf36j4ks5FWNxgT1EGA###server.ccl.net> X-Original-From: "joan###chelem.co.il" Content-Transfer-Encoding: 8bit Content-Type: text/plain;charset=UTF-8 Date: Thu, 28 Jun 2018 06:35:12 -0400 (EDT) MIME-Version: 1.0 Sent to CCL by: "joan(a)chelem.co.il" [joan(a)chelem.co.il] Hi all, I invite you to check out our blog post - Part I of a case study on CSM http://www.chelem.co.il/a-case-study-csm-continuous-symmetry-measure/ Feedback welcome, Joan Levin From owner-chemistry@ccl.net Thu Jun 28 09:32:00 2018 From: "Michel Petitjean petitjean.chiral|,|gmail.com" To: CCL Subject: CCL: Continuous Symmetry Measures - A computational chemistry case study Message-Id: <-53362-180628093014-13894-4lyz0IBpZeA9BL59XgYnyQ###server.ccl.net> X-Original-From: Michel Petitjean Content-Type: text/plain; charset="UTF-8" Date: Thu, 28 Jun 2018 15:30:08 +0200 MIME-Version: 1.0 Sent to CCL by: Michel Petitjean [petitjean.chiral-.-gmail.com] Hi Joan, I invite you to look at the QCM freeware: http://petitjeanmichel.free.fr/itoweb.petitjean.freeware.html#QCM QCM computes both CHI and DSI, which are quantitative measures of respectively chirality and direct symmetry of a conformer. QCM is also able to enumerate the allowed permutations and write them. The theory is published since a long. It works in high dimensionality spaces. It works for "continuous" sets (in fact, for continuous multivariate distributions). It extends the concept of asymmetry coefficient. Etc. See the references cited on the pages of the website mentioned below. All my best, Michel Petitjean MTi, INSERM UMR-S 973, University Paris 7, 35 rue Helene Brion, 75205 Paris Cedex 13, France. Phone: +331 5727 8434; Fax: +331 5727 8372 E-mail: petitjean.chiral(0)gmail.com (preferred), michel.petitjean(0)univ-paris-diderot.fr http://petitjeanmichel.free.fr/itoweb.petitjean.html 2018-06-28 12:35 GMT+02:00 joan,+,chelem.co.il joan,+,chelem.co.il : > > Sent to CCL by: "joan(a)chelem.co.il" [joan(a)chelem.co.il] > Hi all, > > I invite you to check out our blog post - Part I of a case study on CSM > http://www.chelem.co.il/a-case-study-csm-continuous-symmetry-measure/ > > Feedback welcome, > Joan Levin > From owner-chemistry@ccl.net Thu Jun 28 16:04:00 2018 From: "SM Bargeen Alam Turzo smbargeen.turzo.2016=owu.edu" To: CCL Subject: CCL: QMMM FEP Message-Id: <-53363-180628160124-20553-ba9XX8qOLg4KvgDYv6LqJw(!)server.ccl.net> X-Original-From: "SM Bargeen Alam Turzo" Date: Thu, 28 Jun 2018 16:01:21 -0400 Sent to CCL by: "SM Bargeen Alam Turzo" [smbargeen.turzo.2016^owu.edu] Hello, I know that it is possible to do QMMM FEP with GAMESS-US using QuanPol, I just don't know how to do it or even where to begin. Are there tutorials on this? Or a guideline on how I can go about doing these calculations? -Turzo