From owner-chemistry@ccl.net Sun Mar 20 11:58:01 2011 From: "=?iso-8859-1?Q?Tom=E1s_Pe=F1a_Ruiz?= truiz=-=ujaen.es" To: CCL Subject: CCL: Calculating interpenetration in Hydrogen Bond with AIM2000 Message-Id: <-44167-110320040928-22488-H5DZrthGd40N0uTeLP/Tng|server.ccl.net> X-Original-From: =?iso-8859-1?Q?Tom=E1s_Pe=F1a_Ruiz?= Content-Language: es Content-Type: multipart/alternative; boundary="----=_NextPart_000_0009_01CBE6DE.7DE0E510" Date: Sun, 20 Mar 2011 09:09:17 +0100 MIME-Version: 1.0 Sent to CCL by: =?iso-8859-1?Q?Tom=E1s_Pe=F1a_Ruiz?= [truiz{:}ujaen.es] This is a multi-part message in MIME format. ------=_NextPart_000_0009_01CBE6DE.7DE0E510 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Dear all =20 Actually, I am trying to characterize some hydrogen bonds by using topological analysis within Bader=92s Atoms in Molecules frame. My = problem concerns the evaluation of the interpenetration. One of the parameters = is r0 , i.e., the radii of the involved atoms if they are nonbonded. It is = said that this parameter is the distance to the electronic density isosurface = at 0.001 au in the direction of the hydrogen bond. But how may I calculate = it with the program AIM2000? How can I get such piece of information? About = r, i.e., the radii of the atoms in the bonded situation I am using the = length of the path to the critical point. Is it correct. =20 Thank you =20 Tom=E1s ------=_NextPart_000_0009_01CBE6DE.7DE0E510 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable

Dear = all

 

Actually, I am trying to = characterize some hydrogen bonds by using topological analysis within = Bader’s Atoms in Molecules frame. My problem concerns the = evaluation of the interpenetration. One of the parameters is r0 , i.e., = the radii of the involved atoms if they are nonbonded. It is said that = this parameter is the distance to the electronic density isosurface at = 0.001 au in the direction of the hydrogen bond. But how may I calculate = it with the program AIM2000? How can I get such piece of information? = About r, i.e., the radii of the atoms in the bonded situation I am using = the length of the path to the critical point. Is it = correct.

 

Thank you

 

Tom=E1s

------=_NextPart_000_0009_01CBE6DE.7DE0E510-- From owner-chemistry@ccl.net Sun Mar 20 12:34:00 2011 From: "M. Q Fatmi qaiser_fatmi**yahoo.com" To: CCL Subject: CCL: free software for nanoparticle building and visualizing Message-Id: <-44168-110319165012-14226-lky+hEg5/08k3IUVy/1BDw^-^server.ccl.net> X-Original-From: "M. Q Fatmi" Date: Sat, 19 Mar 2011 16:50:04 -0400 Sent to CCL by: "M. Q Fatmi" [qaiser_fatmi()yahoo.com] Hi, Could anyone kindly tell me if there is any free software available to build and visualize nano-particles. Thanks in advance