[gmx-developers] introduce effective potential

[Nguyen Hoang Phuong]

> >you can use: userreal1 and userreal2
>
> A very nice idea David!
> But the inputrec is not available in bondfree.c.
> Maybe it would be convenient to add the userreals to the forcerec as well?
> Probably people would often want to use them in some part of the force code.

Dear Berk and David,

I added the userreals to forcerec.h as follow

typedef struct {
  /* Cut-Off stuff */
  int  ePBC;
  real rlist,rlistlong;

  /* Dielectric constant resp. multiplication factor for charges */
  real zsquare,temp;
  real epsilon_r,epsfac;

.....


/* add the userreals  */
  real userreal1;
  real userreal2;
  real userint1;
  real userint2;

} t_forcerec;

Is it correct? And how can I put inputrec into bondfree.c?

Thanks a lot for your help.

Phuong


>
> Berk.
>
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