Hello gromacs users,
Are there any polarizable force fields for proteins in gromacs?
Thank you,
Neena
Hi,
I think CHARMM Drude polarizable force field can be used in combination with GROMACS, see more here
http://mackerell.umaryland.edu/charmm_drude_ff.shtml
\Alessandra
While this is true, please be advised that the implementation is not complete, as there is no barostat yet implemented (so NVT only) and very critically, through-space Thole screening is not supported in GROMACS. So if your system has ions, don’t run it in GROMACS. Also domain decomposition does not yet work so you can only run with OpenMP or on a single GPU with a single domain for the system.
Frankly, you’re better off using OpenMM. It’s a faster implementation and everything is supported out of the box. I simply haven’t had time to refine and fix the GROMACS implementation for Drude. The core features work, but obviously it’s not production quality, hence why I have not tried to push for implementation in an official release.