[CPMD-list] problem with path integrals restart

[Serge Ivanov]

   Dear Axel,

> is not defined. if just you put a TEMPERATURE statement into
 Temperature statement was set in the input file provided.

> the &CPMD section, even though it will be ignored when restarting
 It won't be really ignored. PI needs temperature to determine the force  
 constant for springs. If one won't set it then CPMD will likely simulate 
 unconnected classical systems.

> now as a result this brings up the question: does it make sense at all
> to run an NVE path-integrals run and if yes, how to handle this case?
 Yes, it does make sense. As an example consider ring polymer MD. 
 I would just use the temperature keyword, as you suggested.
 
WBR, Serge