Single molecule simulation in Gromacs

User discussions
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1

GROMACS version: 2022
GROMACS modification: No

Dear Gromacs users!

The simplest way I found to calculate evaporation enthalpy is to simulate liquid and one molecule in gas phase and then calculate an energy difference.

Can anyone give me some advices, which mdp parameters shound be used to simulate one molecule in gas phase? I concern Langevin dynamics and NVT ensemble but may be there are some important notes about such simulations?

2

Yes, the SD integrator and an NVT ensemble is the correct way.

Note that you might need to worry about polarization corrections when you compare with experiment.

3

Thank you for reply!