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 -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to [email protected].
