From owner-chemistry@ccl.net Fri Jan 27 01:58:00 2012
From: "Krati Joshi kjjulie.joshi ~ gmail.com" <owner-chemistry===server.ccl.net>
To: CCL
Subject: CCL: Basis set superposition error
Message-Id: <-46204-120127015620-14518-bBFqthb2MY9C0SiJA2wraQ===server.ccl.net>
X-Original-From: "Krati  Joshi" <kjjulie.joshi- -gmail.com>
Date: Fri, 27 Jan 2012 01:56:19 -0500


Sent to CCL by: "Krati  Joshi" [kjjulie.joshi-.-gmail.com]
Dear all,

Can anybody tell me how to improve the basis set superposition error?
It will help me in my work. Thanks in advance.

With Regards
Krati Joshi
Catalysis Division
NCL, pune, India
Email-Kjjulie.joshi-at-gmail.com


From owner-chemistry@ccl.net Fri Jan 27 04:24:00 2012
From: "Vera Cathrine vera.cathrine{:}yahoo.com" <owner-chemistry===server.ccl.net>
To: CCL
Subject: CCL: G03: CASSCF warning: large rotation of orbitals
Message-Id: <-46205-120127042207-18796-DxIN5vXroNNfWZXCVuYnXw===server.ccl.net>
X-Original-From: "Vera  Cathrine" <vera.cathrine]*[yahoo.com>
Date: Fri, 27 Jan 2012 04:22:06 -0500


Sent to CCL by: "Vera  Cathrine" [vera.cathrine- -yahoo.com]
Dear All,

I want to do a CAS calculations. I have two minimum, one planar and one twisted minimum in the excited state.. I have obtained the CAS orbitals for a planar minimum. I want to read the initial CAS orbitals to a twisted structure (from chk). If I want to change the structure abruptly I will have a lot of warning due to the large rotation of orbitals. I am thinking of obtaining the intermediate structures between these two extreme structure by interpolation. Then I can use a multi-step job to damp the orbitals from planar structure to twisted structure step by step for limited number of structures in between. I dont know is there any keywords for example in QST2 to just find the interpolated structures but not optimize the structure. It would be efficient if I can ask for limited number of intermediate structures between my two extreme structures. I think I can get rid of the large orbital rotation warning  by using this trick.
I would appreciate any suggestion in this regard.
Kind regards,
Vera


From owner-chemistry@ccl.net Fri Jan 27 09:27:01 2012
From: "Rebecca Wade rebecca.wade-x-h-its.org" <owner-chemistry]|[server.ccl.net>
To: CCL
Subject: CCL: 6th EMBO Practical Course on Biomolecular Simulation
Message-Id: <-46206-120127092425-18963-K0H6fmH09svLzZmAjboa7w]|[server.ccl.net>
X-Original-From: "Rebecca  Wade" <rebecca.wade:h-its.org>
Date: Fri, 27 Jan 2012 09:24:23 -0500


Sent to CCL by: "Rebecca  Wade" [rebecca.wade(-)h-its.org]
The 6th EMBO Practical Course on Biomolecular Simulation
 will take place from May 17 to 24, 2012 at the
 Pasteur Institute in Paris, France.

The course topics will include:
 Molecular and Brownian dynamics simulation, QM/MM, Monte Carlo
techniques, coarse grain modelling, electrostatics, free energy calculations, docking
and structure prediction.

Course organizers:
 Michael Nilges (Pasteur Institute, Paris)
 Rebecca Wade (HITS, Heidelberg)

Course lecturers:
Arnaud Blondel
Konrad Hinsen
Tru Huynh
John Irwin
Richard Lavery
Adrian Mulholland
Therese Malliavin
Michael Nilges
Jay Ponder
Benoit Roux
Tom Simonson
Florence Tama
Rebecca Wade

Registration forms and course details are at:
 http://events.embo.org/12-bio-sim/

Registration deadline:  1 March 2012

---

Rebecca Wade
Heidelberg Institute for Theoretical Studies
Germany