[gmx-users] atom types not found

Alex nedomacho at gmail.com
Fri Sep 28 00:47:21 CEST 2018

Never dealt with TiO2, but the path to parameterizing forcefields for
solid-state structures in MD is becoming more and more straightforward,
e.g., J. Phys. Chem. C 2017. 121(16): p. 9022-9031.


On Thu, Sep 27, 2018 at 4:11 PM paul buscemi <pbuscemi at q.com> wrote:

> Alex,
> There are so many important  reactions / applications in which protein
> polymer interactions play a role that  the ability  to generate  of
> polymers should be part of gromacs repertoire. I’ll keep plugging away on
> this and report to the community if I can break the code  - other than
> using the very good but terribly expensive commercial programs.   I would
> not doubt that many have already accomplished this this task, but it is not
> well tracked within this group.
> I might not approach a Molysulfidnitride substrate , ( making turbine
> blades ??)  but TiO2 is indeed another surface very popular with proteins.
> Most every nitinol surface is essentially TiO2.  If you have some pointers
> on that,  I’m listening.
> Thank you again for the assist.
> Regards
> Paul

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