Geometry Optimization of ATP

Kavita bulmave... at
Mon Mar 12 08:16:13 UTC 2018

Dear all,
           I am doing geometry optimization of ATP molecule using cp2k and 
i am new to this field and don't know much about DFT calculation's so i 
would like to know the following-

A) What should be the cell dimension for geometry optimization of ATP 
B) Which atom's should i fix in my input file
C) What will be a reasonable value for CUTOFF, NGRIDS, REL_CUTOFF

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