| # | Line 11 | Line 11 | const double eConvert = 4.184e-4; // converts kcal/mol | |
|---|---|---|
| 11 | ||
| 12 | const double kB = 8.31451e-7;// boltzmann constant amu*Ang^2*fs^-2/K | |
| 13 | const double eConvert = 4.184e-4; // converts kcal/mol -> amu*A^2/fs^2 | |
| 14 | + | const double p_convert = 1.63882576e8; //converts amu*fs^-2*Ang^-1 -> atm |
| 15 | const int maxIteration = 300; | |
| 16 | const double tol = 1.0e-6; | |
| 17 | ||
| # | Line 176 | Line 177 | class NPTf : public Integrator{ (protected) | |
| 177 | // chi and eta are the propagated degrees of freedom | |
| 178 | ||
| 179 | double chi; | |
| 180 | < | double eta[9]; |
| 180 | > | double eta[3][3]; |
| 181 | double NkBT; | |
| 182 | ||
| 183 | // targetTemp, targetPressure, and tauBarostat must be set. | |
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