From owner-chemistry@ccl.net Thu Apr 3 12:26:00 2014 From: "=?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal victor:fluor.quimica.uniovi.es" To: CCL Subject: CCL: Electrostatic potential vs Electrostatic potential mapping Message-Id: <-49891-140403093805-15286-MRROhva5d7CEKizadbssPw|*|server.ccl.net> X-Original-From: =?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal Content-disposition: inline Content-transfer-encoding: 8BIT Content-type: text/plain; charset=iso-8859-1 Date: Thu, 03 Apr 2014 14:37:48 +0200 MIME-version: 1.0 Sent to CCL by: =?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal [victor]~[fluor.quimica.uniovi.es] On Thu, Apr 03, 2014 at 11:59:24AM +0530, ajay mr mr.ajay.mr/./gmail.com wrote: > Dear Prof. Alan Shusterman, > > I highly appreciate your time and support. your reply very much helped me > to understand some of the critical aspects of ESP. Thank you for the help. > Please let me ask one more doubt. Is there any issues related to the ESP > plots of aromatic molecules (say, Benzene) having an anionic or cationic > substituent? As an example, Phosphonium-Benzene is a cationic system. Can > we plot the ESPs of this system without considering the counter ion (say, > bromide)? > > Dr. M. R. Ajayakumar > School of Physical Sciences > Jawaharlal Nehru University > New Delhi - 110 067 > https://sites.google.com/site/mrajayakumarjnu/home > http://www.jnu.ac.in/Faculty/pritam/home.html Dr, Ajayakumar, Take control of your mental instruments. You can use gnuplot to print any model you imagine. You can use GNU-octave or python to adapt any data set to explore any thing you are interested in. There are equivalent tools to print a beautiful 3D image with textures in the surfaces, transparency, etc. Free software * in all cases. (*) free as in freedom, usualy but not in all cases free as in free-beer If the question is : Is there a GUI interface to do the nice plot with my smallest capacity of decision? Then wait for the answer. Sorry for entering in this conversation between Prof. Alan Shusterman and you, but this is a public channel. Take this as a my 2 cents contribution. Best regards, Dr. Víctor Luaña -- \|/ |^.^| +---!OO--\_/--OO!------------------------------+----------------------- ! Dr.Víctor Luaña ! ! Departamento de Química Física y Analítica ! ! Quantum chemistry hroup ! ! Universidad de Oviedo, 33006-Oviedo, Spain ! ! e-mail: victor^fluor.quimica.uniovi.es ! ! phone: +34-985-103491 fax: +34-985-103125 ! +----------------------------------------------+ GroupPage : http://azufre.quimica.uniovi.es/ (being reworked) Instititional email: (don't use it, please)