[gmx-users] Parameterised PGO Reasonable?

Dallas Warren dallas.warren at vcp.monash.edu.au
Tue Oct 7 07:15:02 CEST 2003

Just wanted to run these results that I have attained for the 
parameterisation of propylene glycol past people with more experience in 
this to see if they are reasonable.  From what I have seen of the 
difference in experimental and calculated values for other solvents posted 
it isn't bad.

Propylene Glycol

DHvap (exp) = 58.0 kJ mol-1
DHvap (calc) = 57.2 kJ mol-1

Density (exp) = 1036 kg m-3
Density (calc) = 1035 kg m-3

Dipole moment (exp) = 2.27
Dipole moment (calc) = 2.59

Catch ya,

Dr. Dallas Warren
Research Fellow
Department of Pharmaceutical Biology and Pharmacology
Victorian College of Pharmacy, Monash University
381 Royal Parade, Parkville VIC 3010
dallas.warren at vcp.monash.edu.au
+61 3 9903 9083
When the only tool you own is a hammer, every problem begins to resemble a nail.
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