[gmx-users] question about genbox

Xavier Periole x.periole at rug.nl
Wed Nov 2 11:21:08 CET 2005

Sven Huttenhouse wrote:

> Dear all
> I'm trying to solvate 200 molecules of Glycine in water and I need a 
> certaine concentration in the box. How can I determine the number of 
> water molecules to be added to the glycine. when I run the genbox 
> command it gives me 1712 water molecule and I need them to be 2650 
> instead.

what about changing the size of the box to fit 2650 waters !!! One water 
molecule occupies
about 30 A^3, make the calculation to get the isze of your box and fill 
it ....


 Xavier Periole - Ph.D.

 Dept. of Biophysical Chemistry / MD Group   
 Univ. of Groningen
 Nijenborgh 4
 9747 AG Groningen
 The Netherlands
 Tel: +31-503634329
 Fax: +31-503634800
 email: x.periole at rug.nl
 web-page: http://md.chem.rug.nl/~periole

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