Parallel temperature with temperature-dependent dielectric

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1

Hello,

I am interested in performing parallel tempering calculations using a custom pair_style that incorporates a temperature-dependent dielectric. Is it possible to access the current temperature of a replica from within the pair_style?

Thank you,

Dan

2

Hello,

I am interested in performing parallel tempering calculations using a custom
pair_style that incorporates a temperature-dependent dielectric. Is it
possible to access the current temperature of a replica from within the
pair_style?

to get the instantaneous temperature, you'd just have the pair_style
create a compute and query it. but for parallel tempering it would be
more effective to obtain the thermostat target temperature. this can
be done with code like this (taken from fix_colvars). you'd have to
pass the thermostat fix id to the pair style flags, of course.

double t_target = 0.0;
    if (tmp_name) {
      if (strcmp(tmp_name,"NULL") == 0)
        tstat_id = -1;
      else {
        tstat_id = modify->find_fix(tmp_name);
        if (tstat_id < 0) error->one(FLERR,"Could not find tstat fix ID");
        double *tt = (double*)modify->fix[tstat_id]->extract("t_target",tmp);
        if (tt) t_target = *tt;
      }
    }

3

For a compute, you simply invoke the compute and then
access the scalar value it produces. You can see how fixes
do this, like fix ave/time. You can also check to see if the
compute has been evaluated already on the current timestep.

Steve