Re: asphaltene parameters

From: jose correa (corrjose_at_gmail.com)
Date: Mon Sep 29 2008 - 18:55:27 CDT

This mean that, I can use the toluene parameters, it is ok?.
Best wishes
Jose

2008/9/29 L. Michel Espinoza-Fonseca <mef_at_ddt.biochem.umn.edu>:
> 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 - 15:49:54 CST