Hello everyone, I have encountered a strange behavior while compressing a pure system.
I am applying 100 bar pressure with PME and it turned out that this pressure leads to density of 20 SI. Changing PME to SHIFT compresses the system to density of above 600 SI!! and I should add that PME and shift on my system give essentially identical results ( I mean all those properties listed in g_energy) Also, when I take a configuration from a run which is compressed to a higher density which is still off the desired density, applying a even higher pressure in the next run not only does not leads to further compression but causes the box expand to a much bigger size! How can this be justified? Thanks for your suggestions, moeed
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