[gmx-users] density

Dallas Warren dallas.warren at vcp.monash.edu.au
Sun Mar 14 22:54:01 CET 2004

>         I am doing high temperature simulation(400k) of my peptide with
>pressure coupling and ref_p = 15 bar(to maintain water in the liquid
>state). I want to do density adjustments of the solvent box. How do i go
>about doing it in gromacs.

The density of the solvent is dictated by temperature, pressure and the LJ 
parameters (I suppose the partial charges too).  So if you don't want to 
change the first two (and changing the pressure is probably the easiest way 
to scale the density) then you are going to have to start messing with the 
LJ of the water, I think.  In other words you will need to parameterise the 
water atom types to obtain the density that you are looking for.

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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