[gmx-users] SwissParam itp files

[soumadwip ghosh]

Hi Justin and Albert

Thanks for your help. In order to reply Justin's comment I would like to
say that there are numerous examples of such kinds of fullerene-organic
binder interaction.

http://www.sciencedirect.com/science/article/pii/S0045653513001215#

If you look at the above paper, t deals with the adsorption of many such
binders on the surface of simple buckyballs via on-covalent interactions.
They took almost 5 mols of binder/ fullerene and there are even reports
where aggregates of fullerene assembly has been shown to bind strongly with
organic binders in water.
http://pubs.rsc.org/en/content/articlepdf/2012/cp/c2cp41117b?page=search

 I am wondering why it ain't working with my set up of force field and a
topology built from a web source. At present , i am thinking of getting
started with 1:1 combination of fullerene and binder and try to reproduce
the above work, then probably optimize the assembly in terms of its
physical properties such as solvation and others. I would love to have an
opinion on it.


I dint know about the appropriateness of SwissParam. In this case do I
really need to switch to CGenFF ?

Thanks for your time in advance

Soumadwip Ghosh
Research Fellow
IITB
India