Hi,
you can do that using the "AddToBox" command...see tutorial 13 in the amber
website (
http://ambermd.org/tutorials/advanced/tutorial13/Solvation.html) -
read the 1st part of the tutorial as these utilities need to be installed if
I am not wrong.
Of course you are going to add multiple copies of, for instance, a .pdb file
containing a single water molecule...for this reason the box will not be
equilibrated and you'll need to equilibrate that.
Hope it helps...
Bye
g
Dr. Giovanni M. Pavan
SUPSI - Laboratory of Applied Mathematics and Physics (LaMFI)
Centro Galleria 2, Manno 6928, Switzerland.
e-mail: giovanni.pavan.supsi.ch
web: http://www.dti.supsi.ch/~pavan/
skype: giovanni_pavan
phone: +41 58 666 65 60
-----Messaggio originale-----
Da: Enrico Caldarulo [mailto:enrico.caldarulo2.studio.unibo.it]
Inviato: marted́, 13. marzo 2012 11:06
A: amber.ambermd.org
Oggetto: [AMBER] tleap and water molecules
Dear,
Can I add to my box an exact number of water molecules?
Thanks in advance
Enrico
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Received on Tue Mar 13 2012 - 03:30:03 PDT
