GROMACS version: 2021.3
GROMACS modification: No
I am curious about the usage of NB-LIB, and I have some questions about it.
- I saw some examples of NB-LIB, which include calculation of bonded interaction, calculation of non-bonded interaction, topology builder, leap-frog integrator, and so on. However, I do not see any methods related to thermostat, pressure coupling, and long-range PME calculations, which are commonly used in MD. Are these methods contained in NB-LIB, or will these methods be included if I read tpr file with trpReader?
- If all above methods are implemented in NB-LIB, can I run real protein simulation with my own program by calling NB-LIB? If yes, how is the efficiency of running simulation with NB-LIB compared to directly running simulation with Gromacs?