about writing a data file in LAMMPS for ssDNA and Carbon nanotube system

Hi,
I am trying to write a data file for this complex system.i am using
CHARMM27 forcefiled for ssDNA, for nanotube i dont know which force
field i am gonna use right now.How can i extract all those information
needed from topology and parameter files for writing the data file?any
hints?
any help will be appraciated..
Aysun

Hi,
I am trying to write a data file for this complex system.i am using
CHARMM27 forcefiled for ssDNA, for nanotube i dont know which force
field i am gonna use right now.How can i extract all those information
needed from topology and parameter files for writing the data file?any
hints?

the easiest way to set up a CHARMM based calculation is
to generate a .psf file using the corresponding tools (e.g. CHARMm
itself or psfgen from NAMD/VMD) and then convert to a data file
with the chm2lmp tool. for the initial setup, i would treat the CNT
atoms like benzene atoms with a charge of 0.0. you can later
change to a most sophisticated approach, if needed.

axel.