CP2K parameters change in input file when simulating a larger box
bharats... at gmail.com
Wed Jul 12 17:13:06 UTC 2017
If we were to test the box size whether it is enough or not, what CP2K
parameters should change keeping other parameters same. I am thinking of
Coulomb CUTOFF (which is usually half of the box) and BOX size. I would
like to compare properties such as heat of vaporization and dipole moments.
Is there any other parameters I should change while simulating a larger box?
Any suggestions are appreciated. I am simulating under periodic boundary
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