Cut-off scheme in hybrid simulation

User discussions
1

GROMACS version: 2020.1
GROMACS modification:
Hi all,

I am setting a hybrid simulation with using atomistic and coarse-grained solvents, with virtual sites, following the tutorial in the MARTINI website (http://www.cgmartini.nl/index.php/tutorials-general-introduction-gmx5/tutorial-hybrid-model-using-virtual-sites-gmx5). For this, I use tabulated potentials, so I have coulombtype = user and vdwtype = user in my minimization.mdp file.
This also uses cutoff-scheme = Group, but when I run grompp I get:

Fatal error:
The group cutoff scheme has been removed since GROMACS 2020. Please use the
Verlet cutoff scheme.

Now, when I change to cutoff-scheme = Verlet, I get:

ERROR 1 [file hybrid_minimization.mdp]:
  With Verlet lists only cut-off and PME LJ interactions are supported


ERROR 2 [file hybrid_minimization.mdp]:
  With Verlet lists only cut-off, reaction-field, PME and Ewald
  electrostatics are supported


ERROR 3 [file hybrid_minimization.mdp]:
  Coulomb type User is not supported with the verlet scheme

Any thoughts?

Thanks in advance,
-Yasser

2

Hi,
The reason of the message is that tabulated potentials are not supported in 2020, in alternative you can use 2019. The feature is planned to come back in the new release.
Best regards
Alessandra

3

Thank you very much.

Best,
-Yasser