Hi every one ,
Has anyone performed simulations of Fullerenes ( C60 ) with LAMMPS using AMBER parameters ?
If yes, how were the atom types set up for the 5 , 6 bridges , given that these atoms are part of the aromatic six-member ed and non-aromatic five-member ed rings ?
I studied this paper :
" Molecular Dynamic Simulation of Fullerene C60 in Ethanol Solution " , 2009, 113 (8), pp 3096–3104
They have used sp2 hybrid carbon atoms for C60 , but I could not find any angle , dihedral and improper parameters for this carbon type in AMBER .
Thanks ,
Saeed .
Hi every one ,
Has anyone performed simulations of Fullerenes ( C60 ) with LAMMPS using
AMBER parameters ?
If yes, how were the atom types set up for the 5 , 6 bridges , given that
these atoms are part of the aromatic six-member ed and non-aromatic
five-member ed rings ?
all to the same type.
I studied this paper :
" Molecular Dynamic Simulation of Fullerene C60 in Ethanol Solution " J.
Phys. Chem. C, 2009, 113 (8), pp 3096–3104
They have used sp2 hybrid carbon atoms for C60 , but I could not find any
angle , dihedral and improper parameters for this carbon type in AMBER .
you haven't studied the paper well. they used a rigid C60. for that
you don't need any bond topology or parameters, only non-bonded.
axel.
Hi ,
Dear Axel , Thanks for your replay .
Actually I want to know these parameters without considering the rigid section .
I also have same problem when I use OPLS-AA ! I don’t know which atom type is suitable for C60 at this Force field .
I will be grateful if you can help me .
Best ,
Saeed.
Hi ,
Dear Axel , Thanks for your replay .
Actually I want to know these parameters without considering the rigid
section .
I also have same problem when I use OPLS-AA ! I don't know which atom type
is suitable for C60 at this Force field .
I will be grateful if you can help me .
this is a question about the science and choice of model and not about
how to set up a given model with LAMMPS.
thus this is a question you should discuss with your adviser or people
(colleagues?) that care about these issues. i don't.
....and i don't care to turn the mailing list to give people a lecture
on how force fields work and are parameterized. there are text books
and publications for that, which are a much detailed, specific and
more accurate resource of information.
personally, i don't see the point of what you are asking. if you use a
crude approximation of using the parameters for benzene carbon of a
class 1 force field, then makeing c60 rigid is a decent choice.
fullerenes are pretty stiff structures and if you care about their
specific deformation and (high-frequency) motions, then i would first
consider switching to a more specific model (e.g. using Tersoff or
AIREBO or even some semi-empirical model) and you can still use the
benzene non-bonded terms for the interactions with the rest of the
system.
axel.