From owner-chemistry@ccl.net Thu Feb 1 15:14:01 2024 From: "Grady Scott Weston gsweston[a]utep.edu" To: CCL Subject: CCL: Full stack chemistry software list Message-Id: <-55092-240201145019-3107-sio+KXhBFPkf/hV0+JZjfQ/./server.ccl.net> X-Original-From: "Grady Scott Weston" Date: Thu, 1 Feb 2024 14:50:17 -0500 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? From owner-chemistry@ccl.net Thu Feb 1 17:21:01 2024 From: "Carles Bo cbo{=}iciq.cat" To: CCL Subject: CCL: Full stack chemistry software list Message-Id: <-55093-240201171704-6163-NdopeChUVFi4TjkXX+YN4w=-=server.ccl.net> X-Original-From: Carles Bo Content-Language: en-GB Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="utf-8" Date: Thu, 1 Feb 2024 22:16:45 +0000 MIME-Version: 1.0 Sent to CCL by: Carles Bo [cbo%a%iciq.cat] Hi all, ioChem-BD (www.iochem-bd.org) is a nice and unique tool to store, manage, process and publish the results of compchem studies. It handles many output fortmats, it is open source software, and we offer free accounts for academics in the main node hosted by the Barcelona Supercomputing Center. Contact us for further advice. ;-) Carles > El 1 febr. 2024, a les 21:28, Grady Scott Weston gsweston[a]utep.edu va escriure: > >  > 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?> >