QMMM%PERIODIC%GMAX, QMMM%PERIODIC%NGRIDS for Lx != Ly != Lz

[liuxians... at gmail.com]

Dear CP2K experts,

Is there any rule of thumb to select GMAX and NGRIDS values in QMMM for 
orthorhombic QM cell and orthorhombic MM cell. I read GMAX depends on the 
GEEP number of gaussians. But I could not finalize the GMAX value. 

Is there any step by step procedure to finalize these values? 

Regards,
Liu.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20180713/51cd99fd/attachment.htm>