I use and recommend the project STaGE (OPLS-AA and other forcefields): https://gerrit.gromacs.org/#/admin/projects/STaGE
Best regards, Krzysztof 2018-04-07 23:04 GMT+02:00 Alex <nedoma...@gmail.com>: > Not sure about OPLS3, but for the publicly available OPLS-AA there are > many resources, because OPLS in general is a bit of LEGO. > > My favorites: > 1. http://www.aribeiro.net.br/mktop/ -- sets all atomic charges to zero, > unless you supply a list of manually selected charges. You can get charges > from GMX's ffnonbonded.itp, once mktop has set all the atomtypes after the > first time it was used on your coordinates. You can definitely make charge > lookup automatic, but it is my understanding that the authors deliberately > make the user pay attention to charges. > 2. http://erg.biophys.msu.ru/tpp/ -- a pretty intelligent topology > generator. Fails on cannabinoids! > > Alex > > > On 4/7/2018 2:37 PM, Smith, Micholas D. wrote: > >> As far as I know, OPLS3 is a commercial force-field only for Desmond (not >> in gromacs). Jorgensen does have an opls/aa/m (I believe that is the name) >> topology generator on his webpage: >> >> http://zarbi.chem.yale.edu/ligpargen/oplsaam_gmx_tutorial.html >> >> This will generate a pair of itp and gro files with assigned custom OPLS >> types for the atoms (along with charges). >> >> -Micholas >> >> =================== >> Micholas Dean Smith, PhD. MRSC >> Post-doctoral Research Associate >> University of Tennessee/Oak Ridge National Laboratory >> Center for Molecular Biophysics >> >> ________________________________________ >> From: gromacs.org_gmx-users-boun...@maillist.sys.kth.se < >> gromacs.org_gmx-users-boun...@maillist.sys.kth.se> on behalf of Neha >> Gupta <nehaphysic...@gmail.com> >> Sent: Saturday, April 07, 2018 9:36 AM >> To: gmx-us...@gromacs.org >> Subject: [gmx-users] OPLS3 forcefield >> >> Hi gromacs users, >> >> How to generate OPLS3 force field parameters for an organic molecule? >> >> I want to build an automated topology file using OPLS3 force field. How to >> proceed? >> >> Thanks, >> Neha >> -- >> Gromacs Users mailing list >> >> * Please search the archive at http://www.gromacs.org/Support >> /Mailing_Lists/GMX-Users_List before posting! >> >> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists >> >> * For (un)subscribe requests visit >> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or >> send a mail to gmx-users-requ...@gromacs.org. >> >> > -- > Gromacs Users mailing list > > * Please search the archive at http://www.gromacs.org/Support > /Mailing_Lists/GMX-Users_List before posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > send a mail to gmx-users-requ...@gromacs.org. > -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.