[gmx-users] Organic Solvents

Dallas Warren dallas.warren at vcp.monash.edu.au
Tue Mar 1 23:01:15 CET 2005

>In the case of of creating a new one for example dioxane which could be the
>procedure? Something like this?
>1. make the topology in the  PRODRG server.
>2. make a box and filled with the new solvent.
>3. equilibrate the box
>This procedure is correct??

Then run a simulation and check that its physical properties reproduce 
experimental values.  Such as density, enthalpy of vapourisation, 
dielectric constant etc.

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 9083
When the only tool you own is a hammer, every problem begins to resemble a nail.
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