  A new configurational temperature thermostat suitable for molecules with
holonomic constraints is derived. This thermostat has a simple set of motion
equations, can generate the canonical ensemble in both position and momentum
space, acts homogeneously through the spatial coordinates, and does not
intrinsically violate the constraints. Our new configurational thermostat is
closely related to the kinetic temperature Nose-Hoover thermostat with feedback
coupled to the position variables via a term proportional to the net molecular
force. We validate the thermostat by comparing equilibrium static and dynamic
quantities for a fluid of n-decane molecules under configurational and kinetic
temperature control. Practical aspects concerning the implementation of the new
thermostat in a molecular dynamics code and the potential applications are
discussed.

Statistical Mechanics