VMD-L Mailing List

From: Peter Freddolino (petefred_at_ks.uiuc.edu)
Date: Thu Jan 03 2008 - 16:21:53 CST

Hi Snoze,
I'm not quite sure of what you want to do. If you want to have both of
the ligands in molefacture simultaneously, you can just use a selection
that contains both of them (eg, 'resname LI1 LI2'). If you want to apply
*identical* changes to two separate but identical ligands
simultaneously, there isn't a convenient way to do that at present. One
possible way to do this would be to make all of the changes to one
ligand, write a topology file for it (under the molefacture File menu)
and then use psfgen with that topology file to apply the same charges
and atom names to other copies of the same ligand.

BTW, please be sure to save your work (via the molefacture menu), and
remember that pdb files don't carry charges (xbgf and mol2 both do).

Best,
Peter

snoze pa wrote:
> Peter, while working molefacture I have a quick question. Suppose I
> have two ligands connected to each other in my molecule. Is it
> possible to edit both LIG(though diff name, LI1, LI2) same time? If so
> it will be of great help because I do not want to change the bond
> order and charge of the molecule for two lig independently. Once
> again thanks for the idea.
>
>
>