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
