[gmx-users] Organic Solvents

[Anthony Cruz]

How I calculate the physical properties????

On Tuesday 01 March 2005 18:01, Dallas Warren wrote:
> >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
> Lecturer
> 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.