- Start reading THETA_PDB
- End reading THETA_PDB
-====================MD calculation start====================
-
-
-=================================== Timing ===================================
-
- MD calculations setup: 3.90625E-03
- Energy & g
-
-=================================== Timing ===================================
-
- MD calculations setup: 3.90625E-03
- Energy & gradient evaluation: 3.80586E+02
- Stochastic MD setup: 0.00000E+00
- Stochastic MD step setup: 0.00000E+00
- MD steps: 4.56855E+02
-
-
-============================ End of MD calculation ===========================