From owner-chemistry@ccl.net Wed Oct 10 00:20:00 2012 From: "Sandhya Rai sandhyachemistry30(a)gmail.com" To: CCL Subject: CCL: Need the .bst file for Journal of Molecular Modeling Message-Id: <-47745-121010001504-17188-/kftxhU/CjB0ACoR5KYaOQ/a\server.ccl.net> X-Original-From: Sandhya Rai Content-Type: multipart/alternative; boundary=f46d043890a9827cf004cbacb29c Date: Wed, 10 Oct 2012 09:44:36 +0530 MIME-Version: 1.0 Sent to CCL by: Sandhya Rai [sandhyachemistry30:_:gmail.com] --f46d043890a9827cf004cbacb29c Content-Type: text/plain; charset=ISO-8859-1 Dear all, Does any one have the .bst file compatible with the bibliographic style of Journal of Molecular Modeling? The template does not generate the bibliography in the same way as required by the journal. Please be kind enough to send it to me if any one has. Thanks in advance. Regards, Sandhya -- Sandhya Rai Pursuing Ph.D Centre of Computational Natural Sciences & Bioinformatics International Institute of Information & Technology Gachibowli, Hyderabad. --f46d043890a9827cf004cbacb29c Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear all,

Does any one have the .bst file compatible with the biblio= graphic style of Journal of Molecular Modeling?
The template does not ge= nerate the bibliography in the same way as required by the journal. Please = be kind enough to send it to me if any one has.

Thanks in advance.

Regards,
Sandhya

-- <= br>Sandhya Rai
Pursuing Ph.D
Centre of Computational Natural Sciences= & Bioinformatics
International Institute of Information & Techn= ology
Gachibowli, Hyderabad.

--f46d043890a9827cf004cbacb29c-- From owner-chemistry@ccl.net Wed Oct 10 01:56:00 2012 From: "Ambrish K. Srivastava ambrishphysics|a|gmail.com" To: CCL Subject: CCL: spectra of 2-fluoro-L-histidine Message-Id: <-47746-121010015448-14771-1/XyTTL8R8TqjnqI5dMURg%a%server.ccl.net> X-Original-From: "Ambrish K. Srivastava" Date: Wed, 10 Oct 2012 01:54:47 -0400 Sent to CCL by: "Ambrish K. Srivastava" [ambrishphysics-,-gmail.com] Respected all, Can anyone provide me FTIR spectra of 2-Fluoro-L-Histidine? I searched it on SDBS and other similar sites but couldn't get any help.. Any help in this regard will be highly appreciated and acknowledged.. thanking you in advance... with regards, Ambrish K. Srivastava University of Lucknow, India ambrishphysics__gmail.com From owner-chemistry@ccl.net Wed Oct 10 07:19:00 2012 From: "quantum chem qchem66,gmail.com" To: CCL Subject: CCL: packages Message-Id: <-47747-121010070826-2905-71PbPOnRvbArXKVTXhle1w~!~server.ccl.net> X-Original-From: "quantum chem" Date: Wed, 10 Oct 2012 07:08:24 -0400 Sent to CCL by: "quantum chem" [qchem66{=}gmail.com] Dear Members, I shall be extremely thankful if someone could suggest me a free software package for calculating the following: Density of states Magnetic properties Band structures Thanks in advance qc From owner-chemistry@ccl.net Wed Oct 10 13:46:00 2012 From: "Jim Kress ccl_nospam ~~ kressworks.com" To: CCL Subject: CCL: packages Message-Id: <-47748-121010134345-29866-steYR7b9dvBMAW9QR5Mn3g_+_server.ccl.net> X-Original-From: "Jim Kress" Content-Language: en-us Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" Date: Wed, 10 Oct 2012 13:43:25 -0400 MIME-Version: 1.0 Sent to CCL by: "Jim Kress" [ccl_nospam:_:kressworks.com] Look here and pick one: http://en.wikipedia.org/wiki/List_of_quantum_chemistry_and_solid-state_physi cs_software Jim > -----Original Message----- > From: owner-chemistry+ccl_nospam==kressworks.com(!)ccl.net > [mailto:owner-chemistry+ccl_nospam==kressworks.com(!)ccl.net] On Behalf > Of quantum chem qchem66,gmail.com > Sent: Wednesday, October 10, 2012 7:08 AM > To: Kress, Jim > Subject: CCL: packages > > > Sent to CCL by: "quantum chem" [qchem66{=}gmail.com] Dear Members, > I shall be extremely thankful if someone could suggest me a free > software package for calculating the following: > > Density of states > Magnetic properties > Band structures > > Thanks in advance > qcTo > recover the email address of the author of the message, please change the > strange characters on the top line to the (!) sign. You can also look up the X- > Original-From: line in the mail header.> From owner-chemistry@ccl.net Wed Oct 10 18:15:00 2012 From: "Amy J Austin amy_jean_austin ~~ yahoo.com" To: CCL Subject: CCL: MD Simulations Message-Id: <-47749-121010181400-8197-8GxaJiPPjjIeih5KZfsSxQ . server.ccl.net> X-Original-From: "Amy J Austin" Date: Wed, 10 Oct 2012 18:13:59 -0400 Sent to CCL by: "Amy J Austin" [amy_jean_austin_-_yahoo.com] Greetings CCLer's, I would be grateful to receive some information on the best possible way to branch out into molecular dynamics calculations - My background is in ab initio method development, especially with DFT. I'm wondering if people could share books, programs with instructional manuals, etc that they have found useful for background as well as more practical aspects. I'm especially interested in docking calculations to membranes, but with a ligand (small molecule) that hasn't been previously parametrized. Thanks in advance! Amy