Using Martini Force Field

Hi Users,

I was wondering if anyone has had much luck using the Martini force field?

I’m trying to use a 20 fs timestep, which Martini is supposed to be stable with. However, I keep losing atoms, bonds, dihedrals, pretty much everything within the first 5000 timesteps. I don’t have any atoms overlapping because I did an equilibration with a 5 fs timestep. I’ve changed “neighbor”, “neigh_modify”, “communicat” and the tdamp multiple times thinking I’m losing atoms because of bad communication but that does not seem to help. Any suggestions would be appreciated.

I’ve attached my simulation and force field files for your reference.

Thank you.

ASA_Sheet.ff (1.18 KB)

General_Sim.in (1.08 KB)

Hi Users,

I was wondering if anyone has had much luck using the Martini force field?

I'm trying to use a 20 fs timestep, which Martini is supposed to be stable
with. However, I keep losing atoms, bonds, dihedrals, pretty much
everything within the first 5000 timesteps. I don't have any atoms
overlapping because I did an equilibration with a 5 fs timestep. I've
changed "neighbor", "neigh_modify", "communicat" and the tdamp multiple
times thinking I'm losing atoms because of bad communication but that does
not seem to help. Any suggestions would be appreciated.

have you made any tests on energy conservation w/o a thermostat?

have you tried running with gromacs. if you care so much about using a
long time step (and a fast simulation, i presume), gromacs should be
the better match compared to LAMMPS.

I've attached my simulation and force field files for your reference.

useless without a matching data file.