[gmx-developers] tpxio.cpp modification - adding a new dihedral restraint

[Mark Abraham]

Hi,

Indeed you should. There will need to be some related changes there, but
off the top of my head, I don't think much more than cosmetics has changed
since the additional of flat-bottomed position restraints, so
https://github.com/gromacs/gromacs/commit/3444f61970de5c9aa5894855c8c4732b850b6737
is probably quite a good model for you.

Mark

On Fri., 8 Feb. 2019, 18:48 Shima Arasteh, <shima.arasteh at temple.edu> wrote:

> Hi,
>
> I am adding a new function of Dihedral Restraint to the existing DIHRES
> function. I added the new function(let's say DIHRES2) in bonded.cpp and
> topdirs.cpp. But I have a question regarding modification of tpxio.cpp.
> I added DIHRES2 as a new case under "do_iparams". But I have a less
> understanding about what it is going in the tpxio.cpp file. Should I add
> the DIHRES2 under the "static const t_ftupd ftupd[ ] = {...} "? Should I do
> any other changes on this file?
> I would be really appreciated if you could give me some comments about
> modification of tpxio.cpp, please?
>
> Thank you,
> Shima A
>
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