1 Start reading THETA_PDB
3 ====================MD calculation start====================
6 =================================== Timing ===================================
8 MD calculations setup: 7.81250E-03
9 Energy & gradient evaluation: 3.80863E+02
10 Stochastic MD setup: 0.00000E+00
11 Stochastic MD step setup: 0.00000E+00
15 ============================ End of MD calculation ===========================
20 ============================ End of MD calculation ===========================