[CP2K-user] Full QM DFT Metadynamics Simulation of water and ATP resulting in a lot of vaccum

[Raghav]

Dear all,

            I'm doing *full QM DFT* Meatdynamics simulation with *PBC* of 
liquid water and a Triphosphate molecule. During my 3ps simulation, the 
water molecules in the cubic box are contracting and forming a kind of 
droplet around the triphosphate molecule as can be seen in the attached 
images *initial.tga* and *final.tga*. I don't know why this is happening. I 
have attached my Input file and the snapshot of the first and last point of 
trajectory (initial.tga and final.tga respectively). It's clear from the 
snapshots how water goes from cubic configuration in initial.tga to a drop 
like configuration in final.tga, and because of this I have a lot of vacuum 
in my box.

Is it because of the collective variable which involves coordination number 
of phosphorus with all QM water oxygen's or It's something else? I have 
also attached my input file for reference.

I would really appreciate some help. Looking forward for a reply.

Thank's and Regards,
Raghav Saxena

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