+++ /dev/null
- Start reading THETA_PDB
- End reading THETA_PDB
-Nose-Hoover bath calculation
-Mol.Phys. 87 1117 (1996) Martyna et al.
-NVT-XI-RESPA algorithm
- Temperature: 300.00000
- Q = 1.00000
-====================MD calculation start====================
- H0= 214.651963618965
-
-
-=================================== Timing ===================================
-
- MD calculations setup: 4.68750E-02
- Energy & gradient evaluation: 3.82008E+02
- Stochastic MD setup: 0.00000E+00
- Stochastic MD step setup: 0.00000E+00
- MD steps: 4.20270E+02
-
-
-============================ End of MD calculation ===========================
-setup: 0.00000E+00
- MD steps: 4.18730E+02
-
-
-============================ End of MD calculation ===========================