Typo in example script fep/CH4hydr/data.lmp

LAMMPS LAMMPS General Discussion
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1

Dear all,

I started working on Free Energy calculations recently and the example scripts included in the lammps distribution were a huge help for me. Thanks a lot for that!

I discovered that the data.lmp file used in the CH4hydr example has a mass of 4.008 for the methane-H. The version I am using is 23Jun2022.

Although such a typo is probably not the most pressing issue, I wanted to mention it anyway and say thank you at the same type for the helpful example scripts!

Greetings!
Jakob

2

I am not convinced that this is a typo. It looks rather deliberate in order to allow using a larger timestep. A timestep of 1fs would be too large for hydrogen atoms without fix shake. Making hydrogen atoms heavier is a common trick used in cases where dynamics are of lesser importance.

3

Oh, I see, thanks for the clarification!