116 |
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}; |
117 |
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118 |
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119 |
< |
class NPT : public Integrator{ |
119 |
> |
class NPTi : public Integrator{ |
120 |
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121 |
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public: |
122 |
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123 |
< |
NPT ( SimInfo *theInfo, ForceFields* the_ff); |
124 |
< |
virtual ~NPT() {}; |
123 |
> |
NPTi ( SimInfo *theInfo, ForceFields* the_ff); |
124 |
> |
virtual ~NPTi() {}; |
125 |
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126 |
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void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;} |
127 |
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void setTauBarostat(double tb) {tauBarostat = tb; have_tau_barostat=1;} |
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140 |
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double chi; |
141 |
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double eta; |
142 |
+ |
double NkBT; |
143 |
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144 |
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// targetTemp, targetPressure, and tauBarostat must be set. |
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// One of qmass or tauThermostat must be set; |