[gmx-users] query

Paul van Maaren maaren at home.nl
Sun Nov 12 11:34:08 CET 2006

On Sunday 12 November 2006 10:42, Tsjerk Wassenaar wrote:

> Probably someone will have a topology and a structure file for TFE
> lying around (not me). But TFE isn't the worst of molecules and since
> your new with Gromacs, I think it would be an excellent opportunity to
> get acquinted with the program and force fields by parameterizing it
> yourself. Find the paper of your favorite force field (choose one) and
> check how the parameterization of the building blocks / molecules was
> done. Take the same steps for TFE.
> Maybe this isn't the answer you'd hoped for, but think of the saying
> "give a man a fish and he can eat for a day; teach a man how to fish
> and..." :)

That's always a good approach, but for starters you might want to take a look 
at tfe.itp in the share/top directory.


Paul van Maaren

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