VMD-L Mailing List

From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Sun Apr 29 2012 - 18:18:24 CDT

On Sun, Apr 29, 2012 at 6:17 PM, winardi, erik <egw24_at_yahoo.com> wrote:
> Hi VMD users,
>
> I am having difficulties on writing a script to
> generate pair/bond/angle/dihedral information for lammps data input
> (topotools).
> I attach my sample .car file that I want to write into lammps data input.
> The system contain two Phenols (with hydrogen being deleted at para and
> ortho position) and six CH2 molecules.
> I think the system will have:
> 5 bond style
> 5 angle style
> 4 dihedral style
> 2 improper style
>
> Could anyone help me how to do it ?

documentation and some simple tutorials are here:
http://sites.google.com/site/akohlmey/software/topotools

if you want help, you have to be *much* more specific,
since it is not at all clear what exactly you want to
get done. setting up a simulation topology requires
much more information than a coordinate file with
no bonding information at all.

axel.

>
> Thanks,
>
> Erik Winardi 

-- 
Dr. Axel Kohlmeyer
akohlmey_at_gmail.com  http://goo.gl/1wk0
College of Science and Technology
Temple University, Philadelphia PA, USA.