[gmx-users] OPLS atom types for THF simulations

[Justin A. Lemkul]

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

-- 
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Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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