Hello, I wanted to know your ideas on calculation of heat of vaporization using a single phase run rather than running two separate simulations for liquid and gas!
1- Two separate simulations for liquid and gas DHvap = <Ugas> - <Uliq> + RT 1a: <total liquid potential> - <*total* potential of a single chain in vacu > ( bond+angle+torsion + nonbonded interaction of chain with itself) or 1b: *<total liquid potential> - < intra potential of a single chain in vacu > ( bond+angle+torsion) * 2- Single liquid phase run: (non need to run in vacu) 2a : DHvap = <total liquid potential> - < intra molecular potential terms in liquid phase> (same liquid phase simulation by adding up bond+angle+torsion terms) 2a: In other worlds *DHvap= <Uliq-nonbonded (vdw+electrostatics)> * In my case the latter definition is giving much more accurate results than 1a. I would like to know your idea and comments on methods 1b and 2a. Appreciate your comments. Best,
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