1 Start reading THETA_PDB
3 Nose-Hoover bath calculation
4 Mol.Phys. 87 1117 (1996) Martyna et al.
8 ====================MD calculation start====================
12 =================================== Timing ===================================
14 MD calculations setup: 4.68750E-02
15 Energy & gradient evaluation: 3.82008E+02
16 Stochastic MD setup: 0.00000E+00
17 Stochastic MD step setup: 0.00000E+00
21 ============================ End of MD calculation ===========================
26 ============================ End of MD calculation ===========================