Invalid T coupling input

User discussions
1

Hi
Can you please help me fix the following error I encountered during the nvt step?
invalid T coupling input: 1 groups, 2 ref-t values and 2 tau-t values.

2

I’m not sure I understand what is unclear. You can’t have 2 temperature values and thermostat settings for one temperature coupling group. Have a look at Molecular dynamics parameters (.mdp options) - GROMACS 2024.4 documentation.

3

Thank you for your guidance.