I was away for a long time and nevr checked this mail box so could not reply to your questions earlier.
As of now some of the QM specifications like CHARGE and MULTIPLICITY are being read from the template file CPMD_inp.tmpl. I am thinking of integrating the whole of &SYSTEM..&END section of CPMD being taken from the Gromacs mdp file. I'll do that soon. The problem is CPMD has lots of
options and to keep all of them in the mdp file, it will be clamsey. Atleast I'll add CHARGE and MULTIPLICITY.
Pradip.
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