From owner-chemistry@ccl.net Fri Apr 19 11:11:01 2019 From: "Clayton Spencer Cfspence]|[ic.edu" To: CCL Subject: CCL: Availability of R.E.D. RESP change computation software or similar? Message-Id: <-53692-190419110916-18249-eaCd3yCVC/oj2NT8keVtZw[]server.ccl.net> X-Original-From: "Clayton Spencer" Date: Fri, 19 Apr 2019 11:09:15 -0400 Sent to CCL by: "Clayton Spencer" [Cfspence+/-ic.edu] I'm looking to calculate RESP charges for the chromophoric region of a protein as part of the set-up for a QM/MM study. I was trying to use the R.E.D. software (from: https://upjv.q4md-forcefieldtools.org/RED/) but the download link does not seem to work - or maybe I'm missing something. Does anyone know of an alternative means to download the software? Or an alternative free/open source academic licence software that performs the same function well? I'll be running the software on ia86_64 CentOS 7 Linux system if that's relevant to your recommendations. Thanks, --Clayton From owner-chemistry@ccl.net Fri Apr 19 20:41:00 2019 From: "Tian Lu sobereva\a/sina.com" To: CCL Subject: CCL: Availability of R.E.D. RESP change computation software or si Message-Id: <-53693-190419203841-29442-iM3c1tJhmwCfSvzjHIV6lA+*+server.ccl.net> X-Original-From: "Tian Lu" Date: Fri, 19 Apr 2019 20:38:38 -0400 Sent to CCL by: "Tian Lu" [sobereva]_[sina.com] Dear Clayton, Latest version of Multiwfn (http://sobereva.com/multiwfn) fully supports calculation of RESP charge and it is very easy to use, I suggest you have a try. You can find theory and implementation details of the RESP charge in Section 3.9.16 of the manual as well as many examples in Section 4.7.7. Best regards, Dr. Tian Lu Beijing Kein Research Center for Natural Sciences, Beijing, P. R. China ----------------------------- Sent to CCL by: "Clayton Spencer" [Cfspence+/-ic.edu] I'm looking to calculate RESP charges for the chromophoric region of a protein as part of the set-up for a QM/MM study. I was trying to use the R.E.D. software (from: https://upjv.q4md-forcefieldtools.org/RED/) but the download link does not seem to work - or maybe I'm missing something. Does anyone know of an alternative means to download the software? Or an alternative free/open source academic licence software that performs the same function well? I'll be running the software on ia86_64 CentOS 7 Linux system if that's relevant to your recommendations. Thanks, --Clayton