Well, you select it by other means -- CA or P and chain 1 or 2, for example.
And now that I've added HETATM, that's an additional category. Not meant to
be perfect -- you can do that after loading, but I think it's still pretty
powerful.
On Thu, Jan 13, 2011 at 4:22 AM, Rolf Huehne <[email protected]> wrote:
> On 01/13/2011 12:41 AM, Robert Hanson wrote:
> > On Wed, Jan 12, 2011 at 1:03 PM, Rolf Huehne <[email protected]>
> wrote:
> >
> >> On 01/12/2011 07:32 PM, Robert Hanson wrote:
> >>> not so new --
> >>>
> >>> load xxxx.pdb filter "biomolecule 1"
> >>>
> >>> for example -- is that what you mean?
> >>>
> >> That is the option "while loading" the file.
> >>
> >> But then the selection and deletion of atoms (described in this thread)
> >> will not help Eric with his memory problem because it is too late.
> >>
> >> So it would be necessary to apply the symmetry operations after the
> >> deletions were done.
> >>
> >
> > that's right -- load FILTER will first edit the atoms from any file
> format
> > directly as they are read -- only those atoms selected are actually saved
> as
> > atoms in the file reader. Then the symmetry is applied.
> >
> > The primary purpose for this is exactly Eric's need -- filtering out
> atoms
> > from huge models prior to applying symmetry or reading them all in as a
> > model. Also, this allows selection of atoms in a molecular dynamics
> > calculation and never actually reading whole sets of atoms, such as
> solvent
> > especially.
> >
> > It's very efficient.
> >
> Yes, no doubt about that.
>
> But apparently taking only CA atoms is sometimes not sufficient for Eric
> and his approach of using only some of the CA atoms currently does not
> seem to be possible with the FILTER option.
>
> Regards,
> Rolf
>
>
> ------------------------------------------------------------------------------
> Protect Your Site and Customers from Malware Attacks
> Learn about various malware tactics and how to avoid them. Understand
> malware threats, the impact they can have on your business, and how you
> can protect your company and customers by using code signing.
> http://p.sf.net/sfu/oracle-sfdevnl
> _______________________________________________
> Jmol-users mailing list
> [email protected]
> https://lists.sourceforge.net/lists/listinfo/jmol-users
>
--
Robert M. Hanson
Professor of Chemistry
St. Olaf College
1520 St. Olaf Ave.
Northfield, MN 55057
http://www.stolaf.edu/people/hansonr
phone: 507-786-3107
If nature does not answer first what we want,
it is better to take what answer we get.
-- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
------------------------------------------------------------------------------
Protect Your Site and Customers from Malware Attacks
Learn about various malware tactics and how to avoid them. Understand
malware threats, the impact they can have on your business, and how you
can protect your company and customers by using code signing.
http://p.sf.net/sfu/oracle-sfdevnl
_______________________________________________
Jmol-users mailing list
[email protected]
https://lists.sourceforge.net/lists/listinfo/jmol-users
