VMD-L Mailing List

From: Thomas Evangelidis (te8624_at_mbg.duth.gr)
Date: Tue Jun 02 2009 - 15:57:56 CDT

>> is there a neat way to add atoms to empty molecules generated with mol
>> new atoms [natoms] command?
>
> just have a look at the scripts in the topotools plugins.
>
> you can now write molecule reader plugins entirely from script.
> all you need to do is to:
>
> set mol [mol new atom ####]
>
> animate dup $mol
>
> then "fill" the atoms with properties (name, type, mass,
> charge, resid, rename, ...)

So I guess there is no "neat" way to do that yet.

> and finally do a:
>
> mol reanalyze $mol
>
> and you should be at the same point as when you read in
> the molecule via mol new.

I guess your prospective selection2mol function will get us out of
trouble. Looking forward to using it!

Tom