--- trunk/OOPSE/libmdtools/Integrator.hpp 2003/06/24 22:51:57 565 +++ trunk/OOPSE/libmdtools/Integrator.hpp 2003/07/08 20:56:10 574 @@ -116,12 +116,12 @@ class NPT : public Integrator{ }; -class NPT : public Integrator{ +class NPTi : public Integrator{ public: - NPT ( SimInfo *theInfo, ForceFields* the_ff); - virtual ~NPT() {}; + NPTi ( SimInfo *theInfo, ForceFields* the_ff); + virtual ~NPTi() {}; void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;} void setTauBarostat(double tb) {tauBarostat = tb; have_tau_barostat=1;} @@ -139,6 +139,7 @@ class NPT : public Integrator{ (protected) double chi; double eta; + double NkBT; // targetTemp, targetPressure, and tauBarostat must be set. // One of qmass or tauThermostat must be set;