Dear all, I want to study the Air-Water Interface system, so I build a 15* 15* 30 Å water slab with a periodic box of 15* 15* 71.44 Å. The initial condition was obtained from a GROMACS-NVT simulation with the SPC/E force field. Then I want to run a NVT simulation with RPBE-D3 in CP2K, but I can't find how to add D3 correction with RPBE function. Here is my input file and the snapshot at 6900th frame. I find some water molecules running out of the box. Is my input file correct? I would be very grateful indeed for any help you could give me. Best wishes. Zhaoan Chen -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/47dca5f1-7990-4013-b56c-d12c7506234en%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/47dca5f1-7990-4013-b56c-d12c7506234en%40googlegroups.com</a>.