Dear D. A. Case,
Thank you for your answer. Does it mean that the command solvatebox can make
that even if the solvent is an octane box?
thank you
Sophie
Selon "David A. Case" <case.scripps.edu>:
> On Wed, Mar 14, 2007, Sophie Barbe wrote:
> >
> >
> > For the next step, I need a script that goes through each solvent molecule
> in
> > the box and calculate if any are overlapping or to close to the solute. If
> it
> > finds an atom too close or overlapping the script shpuld then delete
> > the solvent molecule.
>
> The solvateBox (or solvateOct) command in LEaP already does this. That might
> serve your purpose, or you might adapt that code to something else.
>
> ...good luck...dac
>
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Sophie Barbe
Chercheur Post-doctoral
LISBP- Groupe de Catalyse et Ingenierie Moleculaire Enzymatiques
UMR INSA-CNRS 5504/ UMR INSA-INRA 792
135, avenue de Rangueil
31077 Toulouse cedex 04
France
Tel: +33 (0) 561 559 963
+33 (0) 561 559 273
Fax: +33 (0) 561 559 400
E-mail: sbarbe.insa-toulouse.fr
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Received on Sun Mar 18 2007 - 06:07:08 PDT
