Re: asphaltene parameters

From: L. Michel Espinoza-Fonseca (mef_at_ddt.biochem.umn.edu)
Date: Mon Sep 29 2008 - 09:36:02 CDT

Hi Jose,

Asphaltene is technically a mixture of different hydrocarbons, so in
case you want to simulate the mixture of those you need parameters for
each individual molecule (i.e., toluene). A good starting point will
be to look at the alkane parameters included in the CHARMM ff.

Cheers,
Michel

On Mon, Sep 29, 2008 at 3:55 PM, jose correa <corrjose_at_gmail.com> wrote:
> Dear NAMD users
> Do know somebody about the asphaltene parameter
> (http://en.wikipedia.org/wiki/Asphaltene)?. Or any suggestion about
> these kind of molecules to study them by MD.
> Best wishes
> Josť Correa
>
> -- /
>
>

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:48:22 CST