GROMACS version:2020.2
GROMACS modification: No
Dear all,
In the following link, it says one need the git version of gromacs to use drude force field. My current version of gromacs is 2020.2. So do I still need to use the git version of gromacs? Is the 2020.2 version good enough?
http://mackerell.umaryland.edu/charmm_drude_ff.shtml
Many thanks.
The Drude features are not officially supported; you must install from the git repository. Beware that only core functions work, domain decomposition is not yet functional due to code changes, and NBTHOLE is also not supported.
Dear Prof. Lemkul,
Many thanks for your explanation. I notice that in the manual there is a section named “polarization”. And it seems to me that this part is “well supported” in Gromacs with the Drude force field. I wonder, except the domain decomposition and NBTHOLE, is there any other functionality not working? i.e. I want to run an NVT calculation under periodic electric field. Will the Gromacs 2020.2 work?
What is described in the manual has nothing to do with our algorithms or force field. As far as I know, what is supported in GROMACS officially was only ever validated on simple water modes nearly 20 years ago.