[CPMD-list] Tool for CPMD-input creation

[Holger Hesske]

Dear all,

I investigate in proton-transfer reactions with CPMD. So far so well. But if
I restart a MD calculation the EKINC is always set to zero (or to the
TEMPCONTROL value given in the Input) and there is no smooth trajectory.
Especially the first derivation of the proton coordinates shows discontinous
behaviour.
I try RESTART with allmost all options (GEOFILE / VELOCITIES / WAVEFUNCTION
/ ACCUMULATORS / ALL) but still the same result. Am`I missing something? 
Any help or suggestions are welcome and would be gratefully accepted.

Thanks in advance 
Holger

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