[gmx-users] query

Tsjerk Wassenaar tsjerkw at gmail.com
Sun Nov 12 10:42:42 CET 2006

Hi Chiradip,

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..." :)



On 11/12/06, chiradip chatterjee <chiradip75 at yahoo.co.uk> wrote:
> Hi gromacs users,
> I am a new user in Gromacs. I need a help. I want to
> make a solvent box with Trifluoroethanol(TFE) and
> water. Could any one please supply me the *.gro and
> *.itp file for trifluoroethanol? I did not find
> this(TFE) in the library file.
> thanks in advance
> Chiradip Chatterjee
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Tsjerk A. Wassenaar, Ph.D.
NMR, Utrecht University,
Padualaan 8,
3584 CH Utrecht, the Netherlands
P: +31-30-2539931
F: +31-30-2537623

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