Hi Everyone
I have set the following "Target Study" for Dynamics:
1. Raise the temperature of the system in 50K increments from 0K to 298K over 70 picoseconds (ps)
2. At 298K, allow to explore the energy surface for 200 ps, (this stage of the simulation is referred as the trajectory phase)
3. Snapshots during the trajectory phase of the simulation have to be stored at periodic intervals for analysis
So, for Dynamics Heating, the following were the parameters used:
Steps: 70000
Time Step: 0.001 pico seconds
Intial Temp: 0 K
Target Temp: 298 K
Adjusted Velocity Frequency: 50 steps
As per my understanding, 70000 x 0.001 ps = 70 ps for heating the system during the Dynamics. And the same was done with Equilibrium for 200 ps and Production for 200 ps at 298 K.
Is my calculation correct ? Are the parameter values for Heating, Equilibrium and Production (as per my calculation) in line with the set Target study ?
Best regards,
Sunil
