From: Thomas C. Bishop (
Date: Mon Nov 05 2007 - 21:27:01 CST

Can't you just load the initial config twice and
use copy one as the working copy and copy two as the refernce

When done w/ one round of transformations just copy the reference coords
to the working copy and start over....

make clones would run up the mol count
(don't know if there's any memory overhead assoc'd w/ that)


On Fri, 2007-11-02 at 14:22 -0500, John Stone wrote:
> Hi,
> There's not presently a molecule cloning feature, but this is something
> I could definitely see being useful. For now my only suggestion is to do
> what you're already doing, but write to a memory-based filesystem (e.g. tmpfs)
> rather than a real disk. I'll see if I can find time to add cloning soon.
> I'll be out of town at conferences for much of the next two weeks, so I know
> I won't get to it until after returning...
> Cheers,
> John Stone
> On Thu, Nov 01, 2007 at 02:46:44PM -0400, dimka wrote:
> > Hi is there a way to clone a loaded molecule?
> >
> > for example, I have a molecule 0 loaded. I'm looking for a way
> > (through tcl) where same molecule will be cloned and loaded as
> > molecule N.
> >
> > right now in my script, I'm applying a series of transformations to a
> > molecule and saving the final coordinates if they fit certain
> > criteria. I'm re-reading the initial coordinates at each step, but I
> > would like to avoid this step and just revert to the original
> > coordinates.
> >
> > So i was thinking about reading the original coordinates into say
> > molecule 0, and cloning this molecule to which the transformations
> > will be applied. the number of steps will be somewhere between
> > 10k-100k so i'd like to avoid reading form HD as much as possible.
> >
> > dima

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