[gmx-users] Tetrahydrofuran OPLS-AA forcefield

[André Farias de Moura]

Hi Marie,

Topologies are much of a handcraft: I just read the description of atoms
types within the OPLSAA GROMACS file and those types just seemed to match
the chemical classification of the atoms comprising THF. You just need to
check if atomic charges add up to zero, because otherwise you might be
assigning some wrong atom types. If you're still not confident about the
choices you've made, run a pure liquid simulation and check some standard
thermodynamic properties, for instance density and heat of vaporization.

I hope it helps.

best,

Andre

ps: please keep discussion within the list, so others may benefit from it
as well.


On Tue, Apr 21, 2015 at 1:51 PM, Marie Tritschel <MarieTritschel at gmx.de>
wrote:

>  Dear Mr Farias de Moura,
>
> my name is Marie Kathrin Tritschel and I am working on my master thesis at
> the university in Bayreuth in the
> Biofluid Simulation and Modeling research group. I am performing molecular
> dynamic simulations of P3Ht chaines
> dissolved in Tetrahydrofuran (THF).
>
> As I have already written my forcefied for the P3HT-chains with OPLS-AA I
> would like to write a forcefield for
> tetrahydrofuran (THF) with OPLS-AA now.
>
> I found your helpful answer to a question about that topic at:
> https://www.mail-archive.com/gmx-users@gromacs.org/msg15983.html
>
> My question ist now: From where did you get those parameters for the THF -
> OPLS-AA forcefield?
>
> I would be really glad to hear from you. Thank you in advance.
>
>
> Yours sincerely,
> Marie Kathrin Tritschel
>



-- 
_____________

Prof. Dr. André Farias de Moura
Department of Chemistry
Federal University of São Carlos
São Carlos - Brazil
phone: +55-16-3351-8090