[gmx-users] Electrostatic forces

Mark Abraham Mark.Abraham at anu.edu.au
Wed Jun 17 07:31:43 CEST 2009

Florian Dommert wrote:
> * Mark Abraham <Mark.Abraham at anu.edu.au> [2009-06-17 14:14:22 +1000]:
>> Florian Dommert wrote:
>>> However I am very confident and in case of success, that there will be
>>> soon an error estimate for the Ewald Sum available, which will be the 
>>> first
>>> step to the an implementation a tuning routine for the SPME paramters 
>>> to achieve optimal
>>> balance between performance and accuracy ;)
>> I've already implemented a version of mdrun that actually computes 
>> the  RMS error in the force components under PME, and am planning to 
>> release  it soon.
> That is very nice to hear, how do you compute the error ? By comparing 
> to an
> Ewald Sum ?

Holding beta fixed, I compare force components with those from a 
converged real-space summation and high Fourier grid density & 
interpolation order.


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