Dear all,
I am running an equilibration calculation using a new force field (GRAPPA), for a 10,000 water molecules on graphene.
The run is up to 378 ps now. I am concerned that the water droplet will drift away from the surface, rather than forming a nice droplet.
Is the cutoff values in my equilibration setup appropriate for this water/graphene in vacuum?
I have shared the link to the XTC, PDB, and MDP files for my run.
https://drive.google.com/file/d/0B7ym8d6G9-e2eUJQMDFLTlBBZ1U/edit?usp=sharing
Regards,
Kester
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