[gmx-users] Energy Conservation with 4fs timestep

Mark Abraham Mark.Abraham at anu.edu.au
Wed Apr 1 05:15:05 CEST 2009

Joe Joe wrote:
> Hi,
> I get good conservation when running NVE in gromacs with 4 fs when I use 
> PME-switch for electrostatics but not so good when I use switch. Any 
> thoughts why that would be? Params shown below.

Finite cutoffs (such as used with "switch") are intrinsically unlikely 
to conserve energy.


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