practical MD-barostat question

Toon Toon.Ver... at gmail.com
Thu May 10 20:37:38 CEST 2007


Hi, Thanks for the answers. I'll check the equilibrium properties,
also on larger systems. force_eval is a force field model I'm
currently testing. It contains systematic errors, mainly in the Van
der Waals interactions, because it is fitted to reproduce MP2
calculations. (Our plan is to test all the technical aspects from
training set to validation against experimental data before we
generate a higher level training set.) Apart from these systematic
errors, the model is very well-behaving. I don't expect problems here.





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