Are NPT and NVT indispensible to start a simulation?

User discussions
1

Hello.

I want to run a CG simulation, and I want to know when can I start the simulation with out equlibrium by generating velocities for startup run?

2

Hi,
you can use the option gen_vel in mdp file generate velocity, to equilibrate the system at selected thermodynamic ensemble (NVT or NVP), independently if use an atomistic or coarse-grain
Best regards
Alessandra

3

Thank you so much.