Re: [PyMOL] Automatic detection and removing of steric problems

2014-11-14 Thread Thomas Holder
Hi James,

the "within" selection operator might solve your problem.

http://pymolwiki.org/index.php/Selection_Algebra#Comparison_of_distance_operators

Hope that helps.

Cheers,
  Thomas

On 08 Nov 2014, at 02:26, James Starlight  wrote:

> Dear PyMol users!
> 
> I'm writing of some automatic script aimed on the embedding of the receptors 
> into the membrane consisted of the pre-equilibrated lipids as well as hole 
> for the protein. The main issue that some of the receptors consist of the 
> bulky PHE or TRP side chains on their surface which are overlap with the 
> lipids so MD simulation of this system is crushed although of long 
> minimization stage prior to it.  I'll be very thankful if someone provide me 
> with some script for PyMol or VMD for automatic detection of these problem 
> (overlapped) locations and removing of the overlapped lipids detected within 
> some cutoff radios of the protein. 
> 
> Thanks for help,
> 
> James

-- 
Thomas Holder
PyMOL Developer
Schrödinger, Inc.


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[PyMOL] Automatic detection and removing of steric problems

2014-11-07 Thread James Starlight
Dear PyMol users!

I'm writing of some automatic script aimed on the embedding of the
receptors into the membrane consisted of the pre-equilibrated lipids as
well as hole for the protein. The main issue that some of the receptors
consist of the bulky PHE or TRP side chains on their surface which are
overlap with the lipids so MD simulation of this system is crushed although
of long minimization stage prior to it.  I'll be very thankful if someone
provide me with some script for PyMol or VMD for automatic detection of
these problem (overlapped) locations and removing of the overlapped lipids
detected within some cutoff radios of the protein.

Thanks for help,

James
--
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