Hi all,
I am rerunning dcd files to calculate energies between two specific groups of atoms. When i use
kspace_style pppm/tip4p, i am getting ERROR: Out of range atoms-cannot compute pppm. I can see that the error is due to large atom displacements in the DCD files. I tried increasing the neighbor skin width (using neighbor command). The skin width values either resulted in neighbor list overflow or else in the same situation mentioned above. I was not able to get a perfect skin width to make the script work (i tried narrowing it down upto 1 decimal place).
Is it possible for me to do the computation with such DCD files?
Thanks in Advance
Vishnu Prasad K