[gmx-users] OPLS atom types for THF simulations

Justin A. Lemkul jalemkul at vt.edu
Thu Sep 11 17:11:23 CEST 2008

Jussi Lehtola wrote:
> 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.

Have you contacted the corresponding author for those papers?  Perhaps they'd be 
willing to share...



Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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