Charges are passed correctly

PLUMED must receive the charges from an MD code in order to calculate some CVs correctly. To test that charges are passed correctly to PLUMED we run a short trajectory and output the charges of all the atoms that are passed to PLUMED using the following command:

Click on the labels of the actions for more information on what each action computes

DUMPMASSCHARGE
Dump masses and charges on a selected file. More details
 
FILE
file on which to output charges and masses
=mq_plumed

Trajectory

Input and output files for the test calculation are available in this zip archive

Results

The table below includes some of the results from the calculation. The columns contain:

1. The charges that were obtained from the MD code, $x_{md}$.
2. The charges that were obtained from PLUMED, $x_{pl}$.
3. The tolerances that were used when comparing these quantities, $\delta$.
4. The values of $100\frac{\vert x_{md} - x_{pl}\vert }{ \delta }$.

If the PLUMED interface is working correctly the first two sets of numbers should be identical and the final column should be filled with zeros.