[gmx-users] Energy Conservation with 4fs timestep

[Mark Abraham]

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.

Mark