From owner-chemistry@ccl.net Thu Sep 15 07:54:01 2016
From: "Franck Chevalier f.chevalier(!)acellera.com" <owner-chemistry##server.ccl.net>
To: CCL
Subject: CCL: 3rd Workshop on High-Throughput Molecular Dynamics (HTMD)
Message-Id: <-52375-160915061005-5088-NKtIkJ/vAJf8/JPlUAeGcQ##server.ccl.net>
X-Original-From: "Franck  Chevalier" <f.chevalier(_)acellera.com>
Date: Thu, 15 Sep 2016 06:10:03 -0400


Sent to CCL by: "Franck  Chevalier" [f.chevalier-$-acellera.com]
Dear Colleagues,

The programme of the 3rd Workshop on High-Throughput Molecular Dynamics 
(HTMD) is available at http://workshop.htmd.org/

Save the date:
It will take place in Barcelona, November 10-11.
Registration is free and it has been extended to September 30.

HTMD is a molecular-specific programmable environment, based on Python, 
to prepare, handle, simulate, visualize and analyze molecular systems.
Designed for computational chemist and medicinal chemist, with HTMD, run 
complex protocols and analysis (Markov State Models...) easily.

More about HTMD at https://www.htmd.org/
During 2 days, we propose Hands-on session and training.

IMPORTANT - REGISTRATION:
It is Free but seats are limited.
It will close 30th of September !!

Get registered now, please fill in the form at:
http://workshop.htmd.org/abstract-submission/

See you in Barcelona!

The Acellera team


From owner-chemistry@ccl.net Thu Sep 15 19:08:00 2016
From: "Safiya Amer s.amer!^!sci.misuratau.edu.ly" <owner-chemistry,+,server.ccl.net>
To: CCL
Subject: CCL:G: HOMO-LUMO molecular orbitals
Message-Id: <-52376-160915163032-17225-XhkwBJnMfZZXHxBnRJjVlA,+,server.ccl.net>
X-Original-From: "Safiya  Amer" <s.amer||sci.misuratau.edu.ly>
Date: Thu, 15 Sep 2016 16:30:26 -0400


Sent to CCL by: "Safiya  Amer" [s.amer],[sci.misuratau.edu.ly]
Hello for all CCL subscribers
I'm studying a system of hydrogen molecule adsorbed on an ionic surface. I 
used Gaussian 03W programme with two methods HF and DFT-b3lyp to obtain 
molecular orbitals by using GaussView programme. this rout section is used for 
that:

%Chk=Th90 b3lyp
#T b3lyp nosymm  gen pseudo=read pop=full

 Now I'm looking forward to explain the difference between what I got by using 
HF and DFT. in other words, I got a certain shape of molecular orbitals using 
HF and other different shape using DFT, how can I explain this difference!

Thanks in advance


Safiya Amer
Graduate student
s.amer(-at-)sci.misuratau.edu.ly