Improvements to GROMACS tools#
Improved Einstein viscosity calculation in gmx energy#
Viscosity calcalution using the Einstein formula is convenient as this does not require extremely frequent pressure tensor data. However, the implementation of the calculation was inconvienent for long simulations and could take hours to complete. Improved stepping through the data reduces the computational time to minutes and provides much clearer output.
XVG output from gmx rdf now uses 6 decimal places#
The output from gmx rdf now uses more decimal places in order to
avoid rounding issues. These issues led to perceived erroneous shifts in
the results.