Gmx-energy

User discussions
1

Dear all,

Could you please tell me if there is a way to increase calculated time steps for gmx energy (LJ-SR)?

After using this command for a short time simulation (100 ps), it gave me a energy file containing only 4 timesteps of 20 ps intervals with their attributed energy.
However, I need each ps separately.

I apperciate your responses in advance.
Many thanks.
Best

2

If you want energy terms to be output more frequently, set nstenergy to whatever interval you want.