[CP2K:1035] Re: input coordinates & charges

[Fawzi Mohamed]

On May 13, 2008, at 2:31 PM, Csilla Varnai wrote:

>
> Dear All,
>
> I am trying to run a program which invokes CP2K at each time step.
> Basically, I will need to run CP2K to calculate the forces during my
> simulations, so I am trying to find the best way to do that.
> I have the atomic coordinates and connectivities stored during the
> run, from which I can create CHARMM format to pass it to CP2K.

To repetively invoke cp2k, especially if just the coordinates change,  
you can look at building cpshell (make cpshell VERSION=sopt) that  
produces a cp2k_shell.sopt executable that can be called interactively.
For it there is a python wrapping script in tool/cp2kController.
You can also use the f77_interface, it isn't so difficult.
Any of these solutions let you calculate the topology just once (so  
maybe even the internal topology builder can cope with it), and then  
change coordinates and get updated energy/forces.

ciao
Fawzi

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