2015-01-28 10:32 GMT-07:00 Jakub Krajniak <[email protected]>:
> Hi,
>
> Am I right that calculating thermoforce can only be done with GROMACS
> engine?
>
> I tried to simply say <program>espressopp</program> but immediately I get an
> error
> with statement of missing grompp.mdp file. Are there some significant reason
> to not use
> other md engine (like Espresso++) ?
No, there is no significant reason. Basically at the time when we
implemented the thermoforce iteration, Espresso++ didn't supported it.
As a beginning I added the
cg.inverse.tf.adress_{type,reference_coords} xml option:
<https://code.google.com/p/votca/source/detail?r=955dc925523da92c7439245b75b0f832635cbc3e&repo=csg>
However, there is still a bit of code missing because I am not sure
how the thermoforce potential file looks for Espresso++.
Christoph
>
>
> Best,
> Jakub
>
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Christoph Junghans
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