[gmx-developers] introduce effective potential

Nguyen Hoang Phuong phuong at theochem.uni-frankfurt.de
Thu Apr 22 16:50:33 CEST 2004

> >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.


> Berk.
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