[gmx-users] Solvents

Dallas Warren dallas.warren at vcp.monash.edu.au
Wed Apr 6 00:32:38 CEST 2005

>I am trying to make some organic solvents for my simulations.  And some of 
>help me with the method but I don't have one step clear.  How I could
>calculate the physical constant for my solvent? ej. density, dHvap, ect ...

Have a search for some thread from me about 9-12 months ago on this 
list.  There is an extensive discussion on what is required to calculate 
the various properties of the solvent.  If I remember correctly, only 
script that is required is g_energy

Catch ya,

Dr. Dallas Warren
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 9574
When the only tool you own is a hammer, every problem begins to resemble a nail.
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