[gmx-developers] introduce effective potential

[Nguyen Hoang Phuong]

>
> Yes that is correct.
> But if you have added the userreals to the forcerec, you do
> not need the inputrec in bondfree.c.
> The only thing you need to do is copy the values of the
> userreals from ir to fr in init_forcerec in mdlib/force.c
>

Dear Berk,

I copy as follow (in init_forcerec of mdlib/force.c):

  fr->userreal1        = ir->userreal1;
  fr->userreal2        = ir->userreal2;
  fr->userint1         = ir->userint1;
  fr->userint1         = ir->userint1;

and in the dopdihs of gmxlib/bondfree.c I did:

qq = fr->userreal1;

printf("test here %lf\n",qq);

Does it mean that the userreal1 is passed to qq in dopdihs now?

If that is the case, why I didn't see the value qq when I run gromacs?

Thank you very much for your help.

Phuong


> We will probably also add this in the next release.
>
> Berk.
>
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