[gmx-developers] introduce effective potential

[Berk Hess]

>Could you tell me the subroutine which is needed to be done to get
>correct the pressure?

The shift forces fr->fshift are updated in do_dih_fup,
so if you only apply a scale factor to ddphi before this call
everything is consistent.

>At the moment, whenever I try with each value of q and epsilon, I have to
>compile the gromacs. It is very time consumming and of course it is a very
>bad way. How can I introduce these parameters into the *mdp file?
>

You could do it with an enviroment variable.
For that you need to include the following code:

static double q=-1;
char *ptr;

if (q == -1)
  ptr = getenv("GMX_Q");
  if (ptr) {
    sscanf(ptr,"%lf",&q);
  } else {
    q = 1;
  }

Berk.

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