[gmx-users] Implementation of drude simulation

Gonzalo Quezada gonzaloqe at gmail.com
Thu Nov 22 15:38:15 CET 2018

Greetings gromacs users,

I'm trying to run a simulation of polarizable water and ions with the
drude-2013 forcefield. I use the simulation parameters from the supporting
information from "Implementation of Extended Lagrangian Dynamics in GROMACS
for Polarizable Simulations Using the Classical Drude Oscillator Model".

In pure water (SWM4-NDP) I have no issues, but when I incorporate ions like
Na and Cl most of the simulation crash. Also, the message of HARDWALL
appear at every step for the ions. I studied the simulations to find when
and how the crash is produce but without success because the reasons are
not sistematic.

I'm still learing so I think maybe the simulations parameters that I put
are not the best suitable for ions.

Kind regards

Gonzalo Quezada Escalona
Chemical Engineer
Doctor Engineering Sciences in Chemical Engineering
CRHIAM water research center
+569 32321223

More information about the gromacs.org_gmx-users mailing list