From owner-chemistry@ccl.net Fri Feb  2 03:21:00 2024
From: "Jarek Pawlak j.pawlak{=}fqs.pl" <owner-chemistry|a|server.ccl.net>
To: CCL
Subject: CCL: Full stack chemistry software list
Message-Id: <-55094-240202031913-11863-1Z06eoG2OdKVMi0y7p6Arw|a|server.ccl.net>
X-Original-From: Jarek Pawlak <j.pawlak**fqs.pl>
Content-Language: en-US
Content-Transfer-Encoding: 8bit
Content-Type: text/plain; charset="us-ascii"
Date: Fri, 2 Feb 2024 08:18:50 +0000
MIME-Version: 1.0


Sent to CCL by: Jarek Pawlak [j.pawlak-$-fqs.pl]
Hi,

You may consider SCIGRESS (www.scigress.com). You may be particularly interested in the Site License version, which allows every student and university employee to use the program both on campus and at home.

Best regards,
Jaroslaw


-----Original Message-----
> From: owner-chemistry+j.pawlak==fqs.pl^^^ccl.net <owner-chemistry+j.pawlak==fqs.pl^^^ccl.net> On Behalf Of Grady Scott Weston gsweston[a]utep.edu
Sent: Thursday, February 1, 2024 8:50 PM
To: Jarek Pawlak <j.pawlak^^^fqs.pl>
Subject: CCL: Full stack chemistry software list


Sent to CCL by: "Grady Scott Weston" [gsweston ~ utep.edu] #CompChem, #MedChem, and #DrugDesign folks, I'm working with my university to put together a core suite of chemistry, computational chemistry, and drug discovery software for our campus HPC system that would be available to any faculty, post-docs, and students doing chemistry and drug discovery research. 
What programs would you suggest to be on the list?http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt

From owner-chemistry@ccl.net Fri Feb  2 06:45:01 2024
From: "Herbert Fruchtl herbert.fruchtl+*+st-andrews.ac.uk" <owner-chemistry _ server.ccl.net>
To: CCL
Subject: CCL: Full stack chemistry software list
Message-Id: <-55095-240202064213-22132-USeG1b40azQofaGIUdny1Q _ server.ccl.net>
X-Original-From: Herbert Fruchtl <herbert.fruchtl*st-andrews.ac.uk>
Content-Language: en-US
Content-Transfer-Encoding: 7bit
Content-Type: text/plain; charset=UTF-8; format=flowed
Date: Fri, 2 Feb 2024 11:41:51 +0000
MIME-Version: 1.0


Sent to CCL by: Herbert Fruchtl [herbert.fruchtl*o*st-andrews.ac.uk]
Hi Scott,

Speaking as a HPC administrator (and computational chemist), I would 
recommend asking your users what they are using now and what they would 
like to use. Otherwise you end up with a collection of software nobody 
is interested in.

What you have to decide is licensing: do you (or your users) have money 
for commercial licenses? Do you want to stick with FOSS software, so you 
are completely free to let everybody use it? Do you want a central 
installation of "free for academic use, but users need to register" 
packages (such as ORCA or CASTEP)?

I could tell you what our users are using, but that would kick off a 
"but X is much better/faster/friendlier" and "why didn't you mention Y" 
discussion. Which might be useful, but I don't want to be the target of 
it :-).

For a start, have a look at
https://en.wikipedia.org/wiki/List_of_quantum_chemistry_and_solid-state_physics_software
https://en.wikipedia.org/wiki/Comparison_of_software_for_molecular_mechanics_modeling

But again, it's the users who have to be interested in using it.

Best wishes,

   Herbert

On 01/02/2024 19:50, Grady Scott Weston gsweston[a]utep.edu wrote:
> 
> Sent to CCL by: "Grady Scott Weston" [gsweston ~ utep.edu]
> #CompChem, #MedChem, and #DrugDesign folks, I'm working with my university to
> put together a core suite of chemistry, computational chemistry, and drug
> discovery software for our campus HPC system that would be available to any
> faculty, post-docs, and students doing chemistry and drug discovery research.
> What programs would you suggest to be on the list?> 
> 

-- 
Herbert Fruchtl (he/him)
Senior Scientific Computing Officer / HPC Administrator
School of Chemistry, IT Services
University of St Andrews
-- 
The University of St Andrews is a charity registered in Scotland:
No SC013532