[gmx-users] Steps to using Drude force field?

James james at ryley.com
Fri Aug 23 01:34:45 CEST 2019


Hi,

I am interested in trying a polarizable force field in gromacs. But, I am
not sure exactly how this is done, or where the latest force field resides.
I am using 2018.3 (I could possibly move to a newer version if there is
better drude support).

I am fairly familiar with gromacs, but have no familiarity with changing
the type of force field gromacs uses. A "quickstart" summary would be
greatly appreciated (which hopefully is just something like "grab the force
field file here, and then pass this parameter to gromacs to make it use
it"). Also do all of the gromacs features/commands "just work" with drude?
I don't know how transparent I should expect changing the force field to be.

Finally, I know that there are different drude algorithms, some of which
may not be available with gromacs. Given the version of drude that can be
used, what kind of speed difference should I expect versus an additive
force field?

Thanks!

Sincerely,
James Ryley


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