temperature and pressure computations.  Similary, the rigid body

contribution to the pressure virial is also accounted for.  The latter

is only correct if forces within the bodies have been turned off, and

there is only a single fix rigid defined.

there is only a single fix rigid defined. For each linear rigid body

of three or more atoms, one degree-of-freedom must be added using a

<A HREF = "temp_modify.html">temp_modify</A> command (i.e. for a simulation of 10 

such rigid bodies, use "temp_modify mine extra -7", where 3 is the 

default setting and -10 degrees-of-freedom are subtracted).

</P>

<P>Note that this fix uses constant-energy integration, so you need to

impose additional constraints to control the temperature of an

temperature and pressure computations.  Similary, the rigid body

contribution to the pressure virial is also accounted for.  The latter

is only correct if forces within the bodies have been turned off, and

there is only a single fix rigid defined.

there is only a single fix rigid defined. For each linear rigid body

of three or more atoms, one degree-of-freedom must be added using a

"temp_modify"_temp_modify.html command (i.e. for a simulation of 10 

such rigid bodies, use "temp_modify mine extra -7", where 3 is the 

default setting and -10 degrees-of-freedom are subtracted).

Note that this fix uses constant-energy integration, so you need to

impose additional constraints to control the temperature of an

  int *nall = new int[nbody];

  MPI_Allreduce(ncount,nall,nbody,MPI_INT,MPI_SUM,world);

  // remove 3N - 6 dof for each rigid body if at least 2 atoms are in igroup

  // remove 3N - 6 dof for each rigid body if more than 2 atoms are in igroup

  // remove 3N - 5 dof for each diatomic rigid body

  int n = 0;

  for (int ibody = 0; ibody < nbody; ibody++)

  for (int ibody = 0; ibody < nbody; ibody++) {

    if (nall[ibody] > 2) n += 3*nall[ibody] - 6;

    else if (nall[ibody] == 2) n++;

  }

  delete [] ncount;

  delete [] nall;