[gmx-users] Implementing Drude Particles

Finnigan, Sophie sophie.finnigan16 at imperial.ac.uk
Thu Jun 27 16:39:48 CEST 2019

Dear All,

I am relatively new to using GROMACS and MD simulations in general and I am looking to implement a polarisable FF based on the Drude oscillator model in GROMACS. There seems to be little information around though on running such simulations. Is there anywhere someone can point me to which runs an example simulation with a polarisable FF or has more information on the set up of the systems?

I understand from the 2015 paper on the implementation of the extended Lagrangian Dynamics that it is possible to implement the Drude oscillator model, but I can’t find much information in terms of the inputs necessary in the mdp file for the simulation.

Specific questions on this if there is nowhere in general to point me:

- Are Drude particles still only available when using the SCF scheme or md-vv integration algorithm?
- Is the ‘Drude’ keyword in the .mdp file recognised by the recent gromacs releases? (Doesn’t seem to be in the reference manual)
- What other options should I be aware of (e.g. restraints etc.)

All the Best,

Sophie Finnigan
Sophie Finnigan
PhD Student
Theory and Simulation of Materials CDT
Imperial College London, MSRH

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