GROMACS version: 2024.1
GROMACS modification: No
Dear all,
I’m trying to calculate the solvation free energy (SFE) of a nanosheet, and since the nanosheet is large, I have to calculate the SFE in vacuum as well.
However, at the beginning of the simulation, I get too many LINCS warnings and the nanosheet is not stable in the box. It runs without any problem in an NVT ensemble in a free simulation (just a nanosheet in a vacuum box) and it also runs ok in SFE calculations when I solvate it with DMF molecules.
Can anyone please run a short simulation and see if they reproduce the errors and if yes why?
Here are the simulation files:
Cheers,
Ehsan