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[ccp4bb] Fwd: [ccp4bb] Calculate dipole moment of ligands from their coordinates
 

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CCP4bb <-- 2008 <-- January 2008 <-- 28 January 2008
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Subject: Re: Calculate dipole moment of ligands from their coordinates
From: Miguel_Ortiz-Lombardía ibdeno {- at -} GMAIL {- dot -} COM
Date: 2008-01-26 		Next message:
Subject: Post-Doc Available in Ion Channel Structural Biology - Oxford UK
From: "Stephen J {- dot -} Tucker" stephen {- dot -} tucker {- at -} PHYSICS {- dot -} OX {- dot -} AC {- dot -} UK
Date: 2008-01-28


Subject: Fwd: Calculate dipole moment of ligands from their coordinates
From: Miguel_Ortiz-Lombardía ibdeno {- at -} GMAIL {- dot -} COM
Date: 2008-01-28
Hi all,

For those interested, this script can be downloaded from:

http://www.ysbl.york.ac.uk/~mol/scripts.html

There is a short description as well. It works with proteins and molecules
for which you can generate partial charges in a force field supported by
pd2pqr.

It produces a "bild" object that can be loaded in the program Chimera from
the UCSF. But it can be easily re-written to produce output for other
graphic programs. Feel free to do it!

Cheers,


Miguel

2008/1/26, Miguel Ortiz-Lombardía :
>
> Hi Zheng,
>
> I have python script that does so if you have the program 'pdb2pqr'
> installed (http://pdb2pqr.sourceforge.net/)
>
> Let me know if you're interested.
>
> Cheers,
>
>
> Miguel
>
> 2008/1/19, Zheng Zhou :
> >
> > Hi, All
> >
> > Sorry about non-CCP4 questions. It is the best board I find so far to
> > learn stuff related to structure biology. Could anyone suggest me any
> > program that calculates dipole moment of a ligand from its coordinates?
> >
> > Thanks, sorry to bother others.
> >
> > Zheng
> >
>
>
>
> --
> http://www.pangea.org/mol/spip.php?rubrique2
> ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
> Je suis de la mauvaise herbe,
> Braves gens, braves gens,
> Je pousse en liberté
> Dans les jardins mal fréquentés!
>
> Georges Brassens




--
http://www.pangea.org/mol/spip.php?rubrique2
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Je suis de la mauvaise herbe,
Braves gens, braves gens,
Je pousse en liberté
Dans les jardins mal fréquentés!

Georges Brassens


--
http://www.pangea.org/mol/spip.php?rubrique2
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Je suis de la mauvaise herbe,
Braves gens, braves gens,
Je pousse en liberté
Dans les jardins mal fréquentés!

Georges Brassens
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