VMD-L Mailing List

From: Olaf Lenz (lenzo_at_mpip-mainz.mpg.de)
Date: Wed Dec 09 2009 - 04:04:29 CST

-----BEGIN PGP SIGNED MESSAGE-----
Hash: SHA1

Hi!

Axel Kohlmeyer wrote:
> before investing much effort, try if using
> ::TopoTools::replicatemol does the trick for this.
> arguments are "molid nx ny nz", i.e. top 2 2 2
> will replicate the molecule twice in each direction.

Perfect, exactly what I thought of.

> if it works, i might be worth thinking to have
> it interfaces from the pbc frontend command. i don't
> have it currently not in the topo frontend (which
> resembles your pbc frontend a lot ;) ), because it is
> a bit of an odd fit to the rest of the stuff in there.

I think it would be a good thing to put this into the pbctools plugin!
Currently, my time is very limited, but I will go to integrate this when
I have some time. If someone else would be willing to do it, I wouldn't
object, though....
I think what I will probably change is to adapt the interface to the
pbctools interface, i.e. to use the same parameters everywhere etc.

Olaf

- --
A: Because it messes up the order in which people normally read text.
Q: Why is top-posting such a bad thing?
A: Top-posting.
Q: What is the most annoying thing in e-mail?
-----BEGIN PGP SIGNATURE-----
Version: GnuPG v2.0.4-svn0 (GNU/Linux)
Comment: Using GnuPG with Mozilla - http://enigmail.mozdev.org/

iD8DBQFLH3YttQ3riQ3oo/oRAvF+AKCSa+eHyclFcT0JfL/6wUUAmMdw4ACfbl7W
pEzYPsxL5r3z9kwggMXxo1I=
=qKtk
-----END PGP SIGNATURE-----