[gmx-users] Suggested settings for using Amber force field in Gromacs

Casalini Tommaso tommaso.casalini at chem.ethz.ch
Thu May 5 14:49:57 CEST 2016

Dear Gromacs users and developers,
I would like to use Amber force field in Gromacs.
I have no problem for topology conversion and so on, but I would like to ask which are the best settings which should be used for the simulation.
Right now I am using Berendsen barostat (which is implemented in Amber), PME for electrostatic interactions and Langevin thermostat. I have also put DispEner = no.

I would like to ask if you can provide some suggestions for the best settings that, in your experience, should be used for simulations using Amber force field.

I thank you in advance for your help and collaboration.

Tommaso Casalini
Posdoctoral fellow, ETH Zurich

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