Dear Jussi, try out this one (it works for me) best regards, Andre
; THF topology - OPLS-AA forcefield [ moleculetype ] ; name nrexcl THF 3 [ atoms ] ; nr type resnr residue atom chgnr 1 opls_180 1 THF O1 0 2 opls_182 1 THF C2 0 3 opls_185 1 THF H3 0 4 opls_185 1 THF H4 0 5 opls_182 1 THF C5 0 6 opls_185 1 THF H6 0 7 opls_185 1 THF H7 0 8 opls_136 1 THF C8 1 9 opls_140 1 THF H9 1 10 opls_140 1 THF H10 1 11 opls_136 1 THF C11 2 12 opls_140 1 THF H12 2 13 opls_140 1 THF H13 2 [ bonds ] ; i j type 1 2 1 1 5 1 2 3 1 2 4 1 2 8 1 5 6 1 5 7 1 5 11 1 8 9 1 8 10 1 8 11 1 11 12 1 11 13 1 [ angles ] ; i j k type 2 1 5 1 1 2 3 1 1 2 4 1 1 2 8 1 3 2 4 1 3 2 8 1 4 2 8 1 1 5 6 1 1 5 7 1 1 5 11 1 6 5 7 1 6 5 11 1 7 5 11 1 2 8 9 1 2 8 10 1 2 8 11 1 9 8 10 1 9 8 11 1 10 8 11 1 5 11 8 1 5 11 12 1 5 11 13 1 8 11 12 1 8 11 13 1 12 11 13 1 [ dihedrals ] ; i j k l type 1 2 8 9 3 1 2 8 10 3 1 2 8 11 3 1 5 11 8 3 1 5 11 12 3 1 5 11 13 3 2 1 5 6 3 2 1 5 7 3 2 1 5 11 3 2 8 11 5 3 2 8 11 12 3 2 8 11 13 3 3 2 1 5 3 3 2 8 9 3 3 2 8 10 3 3 2 8 11 3 4 2 1 5 3 4 2 8 9 3 4 2 8 10 3 4 2 8 11 3 5 1 2 8 3 5 11 8 9 3 5 11 8 10 3 6 5 11 8 3 6 5 11 12 3 6 5 11 13 3 7 5 11 8 3 7 5 11 12 3 7 5 11 13 3 9 8 11 12 3 9 8 11 13 3 10 8 11 12 3 10 8 11 13 3 [ pairs ] ; i j type 1 9 1 1 10 1 1 11 1 1 8 1 1 12 1 1 13 1 2 6 1 2 7 1 2 11 1 2 5 1 2 12 1 2 13 1 3 5 1 3 9 1 3 10 1 3 11 1 4 5 1 4 9 1 4 10 1 4 11 1 5 8 1 5 9 1 5 10 1 6 8 1 6 12 1 6 13 1 7 8 1 7 12 1 7 13 1 9 12 1 9 13 1 10 12 1 10 13 1 ~ ~ > Hi, > > > I noticed that Jorgensens' group has done tetrahydrofuran (THF) > simulations with OPLS-AA. However, I haven't been able to figure out the > correct atom types & charges from the GROMACS topology files, by > googleing or from Jorgensen's papers. If someone could send me a working > THF OPLS-AA topology I'd very much appreciate it. > -- > ------------------------------------------------------ > Jussi Lehtola, FM, Tohtorikoulutettava > Fysiikan laitos, Helsingin Yliopisto > [EMAIL PROTECTED], p. 191 50632 > ------------------------------------------------------ > Mr. Jussi Lehtola, M. Sc., Doctoral Student > Department of Physics, University of Helsinki, Finland > [EMAIL PROTECTED] > ------------------------------------------------------ > > _______________________________________________ > gmx-users mailing list gmx-users@gromacs.org > http://www.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at http://www.gromacs.org/search before posting! > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to [EMAIL PROTECTED] > Can't post? Read http://www.gromacs.org/mailing_lists/users.php > &*&*&*&*&*&*&*&*&*&*&*&*&*&*&*&*&*& Prof. Dr. André Farias de Moura Departamento de Química Universidade Federal de São Carlos São Carlos - SP - Brasil tel. 16-3351-8090 &*&*&*&*&*&*&*&*&*&*&*&*&*&*&*&*&*& _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
