[gmx-users] Parameter QMcharge does not work with Gromacs-CPMD

[Christian Seifert]

Hi.

It seems as if the "QMcharge"-Parameter of Gromacs is not used in 
Gromacs-CPMD. 

The CPMD_inp.run should be expanded by the lines:

CHARGE
[charge in 'e']

in the &SYSTEM paragraph if "QMcharge" is used in the Gromacs Input-File.

With regards

Christian Seifert.