[gmx-users] long equilibration for HII phase

[Mohsen Ramezanpour]

Dear Gromacs users,

I am using Charmm36 in Gromacs for doing MD on HII phase.

I use the recommended optimized parameters by Charmm-GUI for using Charmm36
in Gromacs, although I made the HII phase systems.

all the systems are running without any problem with a time step of 1 fs.

The systems seem to be equilibrated (they have been run for almost 45 ns
with such time step).

However, still, when I used a dt of 2 fs, it crashes and some water
molecules jump away.

What would you suggest for this situation?

Shall I use 1fs for the rest or there is another trick?

Cheers,
Mohsen


-- 
*Rewards work better than punishment ...*