VMD-L Mailing List

From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Tue Sep 15 2020 - 08:10:10 CDT

you will likely have to build the topology for yourself and look up
suitable parameters in the published literature (if they exist) or learn
how to derive such parameters yourself.
this is a bit of a tall order.

axel.

On Tue, Sep 15, 2020 at 8:31 AM Basanta Acharya <achchirangeebi_at_gmail.com>
wrote:

> Namaste everyone,
> I am going to pass arsorite - water solution through a carbon nanotube to
> see the adsorption nature of CNT. I have downloaded sdf file of arsorite
> and converted it to .mol2 format using openbabel then i got problem in
> generating psf file as i donot have topology files. how can i obtain its
> topology files ? How can i generate psf file? and how can i get parameters
> file for this work?
>
> Looking for good solution. Thank you!
>
> Regards
> Basanta Acharya
> mail: achchirangeebi_at_gmail.com
> 

-- 
Dr. Axel Kohlmeyer  akohlmey_at_gmail.com  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.