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

Christian Seifert cseifert at bph.ruhr-uni-bochum.de
Wed May 9 16:02:34 CEST 2007


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

The CPMD_inp.run should be expanded by the lines:

[charge in 'e']

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

With regards

Christian Seifert.

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