Hello,
I'm going on playing with the water benchmark for which I asked some
clarifications before...
I prepared a 64 water molecule data file system using program "moltemplate"(
system.data ), and used it in the benchmark script given that I modified a bit
(mywater.in). I attach here the files. As a result emperature equilibrates at
the right value, more or less, but pressure fluctuates wildy.
Did I make some mistake or this is simply the way it is ( system too small,
low compressibility? ) ? I don't think I'm able to attach e pressure to this
system...
system.data (9.58 KB)
mywater.in (740 Bytes)