GROMACS version: 2022.2
GROMACS modification: Yes/No
Hi all,
My simulations encountered a really weird issue. They always crashed because of too many LINCS warnings. It can be solved by using a much smaller timestep. But the weird things is, when I set “nstvout” to any small vaules like 50000 but not the default value 0, all the LINCS warnings disappeared and the simulation can run smoothly with a regular timestemp. And if I set “nstvout” to a really large value like 1000000, the simulation crashed again.
In my understanding, “nstvout” is only about the frequency that we save velocities. I didn’t expect it can affect the simulation. Does anyone have an idea why?
(I’m doing a MARTINI simulation, you can find all the parameters, configurations and commands I used at https://github.com/CongWang98/gromacs_nstvout_test)