VMD-L Mailing List

From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Tue Apr 19 2011 - 09:24:57 CDT

On Tue, Apr 19, 2011 at 9:09 AM, Christian Wohlschlager
<Christian.Wohlschlager_at_jku.at> wrote:
> Hy !
>
> I just testing now the possiblity og IMD and Force feedback, everything ok.
>
> exept  the case when i dont have a psf and charmm topologie file .f.e i try
> to make a simple polyethylen file.
>
> i dont know how to make a psf or a charmm topologie file from it .

which MD code are you using for IMD?

some example for how to generate topology data for simple hydrocarbons is here:

http://sites.google.com/site/akohlmey/software/topotools/topotools-tutorial---part-2

those use primarily LAMMPS, but to use CHARMM parameters, you basically
only need to look up the corresponding CHARMM atom types and partial charges
to be used and then write out a .psf file and use it with the
corresponding charmm
parameter file.

cheers,
    axel.

>
> Any help or helpfile out there .
>
> Thank you in advance
>
> christian
>
> Christian Wohlschlager
> JKU Universität Linz
> Altenbergerstr.69
> 4040 Linz
> Austria
>
>
>
> 

-- 
Dr. Axel Kohlmeyer
akohlmey_at_gmail.com  http://goo.gl/1wk0
Institute for Computational Molecular Science
Temple University, Philadelphia PA, USA.