From: Dulal Mondal via AMBER <amber.ambermd.org>
I have a system which contains TIP3P water. I am trying to calculate
thermodynamic properties like internal energy, entropy and chemical
potential. How do I calculate those properties?
This is way to big a topic to be covered in an email. Google searches on "molecular dynamics configurational entropy" and "molecular dynamics chemical potential" will show lots of good hits. If you are new to all this, I'd suggest trying pure liquids (like pure water), then move on to mixtures ("system which contains water").
....dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Apr 07 2023 - 07:30:02 PDT
