Re: [Jmol-users] isosurface command

[Robert H. <ha...@st...>]

can you send me that file?

On Mon, Oct 13, 2008 at 8:49 PM, Frieda Reichsman <fri...@ma...> wrote:

> I should add that the isosurface command did not work after using
>  {*}.partialcharge = {*}.property_partialcharge.all
>
> However, this suggestion from Dan Damelin did:
> for(var i=1; i <= 1352; i=i+1); {atomno=i}.partialcharge =
> {atomno=i}.temperature; end for;
>
> Following that script, the isosurface commands (see below) were
> successful.
>
> Frieda
>
>
>
>
> On Oct 13, 2008, at 8:16 PM, Frieda Reichsman wrote:
>
> > Hi,
> >
> > Using Jmol 11.7 application and a pdb file with partial charges in the
> > temperature field, I am trying to create an MEP surface. Using
> > commands such as
> > isosurface sasurface map property partialCharge mep
> > and
> > isosurface delete colorscheme "rwb" sasurface property partialCharge
> > color range -1 1 map mep
> >
> > Jmol says, script error, no partial charges were read from the file,
> > and renders a white isosurface.
> >
> > Coloring atoms by temperature gives a range of reds, white and blues.
> > Coloring by partialCharge gives all red atoms.
> >
> > Am I missing something?
> >
> > Thanks,
> > Frieda
> >
> > ///////////////////////////////////////////
> >
> > Frieda Reichsman
> > Molecules in Motion
> > Interactive Molecular Structures
> > http://www.moleculesinmotion.com
> >
> > ///////////////////////////////////////////
> >
> >
> >
> >
> >
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-- 
Robert M. Hanson
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St. Olaf College
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If nature does not answer first what we want,
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