VMD-L Mailing List

From: Javaria Ahmed (javah_at_itn.liu.se)
Date: Wed Jan 24 2007 - 16:18:01 CST

Hi

My question is regarding paratool;

Paratool accepts pdb file as input of base molecule, my molecule is an
inorganic diatomic crystal. (I want to load a base molecule of lets say 14
atoms)

How will paratool parameterize a molecule without knowing atom connectivity
(i.e psf file), that what is its crystal structure, how are atoms
connected, which atoms are connected and which are not?

And how can I edit such a structure in Molefacture.

Regards

javaria