[gmx-users] OPLS atom types for THF simulations

Jussi Lehtola jussi.lehtola at helsinki.fi
Thu Sep 11 16:11:24 CEST 2008


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
jussi.lehtola at helsinki.fi, p. 191 50632
Mr. Jussi Lehtola, M. Sc., Doctoral Student
Department of Physics, University of Helsinki, Finland
jussi.lehtola at helsinki.fi

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