From: Neelanjana Sengupta (senguptan_at_gmail.com)
Date: Tue Jul 25 2006 - 18:08:39 CDT
Just to be sure, the second parameter is 'Rmin' and not 'Rmin/2' ? Also, do
you know what the other two parameters are?
On 7/25/06, Hyonseok Hwang <danggi_at_northwestern.edu> wrote:
> Yes, you can do it in the 2.6b1.
> Below is how I'm using it in my parameter input file.
> !type1 type2 Emin Rmin
> ! (Kcal/mol) (A)
> P P -1.19503 5.27557 -0.00 0.00
> P N0 -0.62142 5.27557 -0.00 0.00
> P ND -0.81262 5.27557 -0.00 0.00
> I hope this will be of some help.
> Neelanjana Sengupta wrote:
> > Hi,
> > I apologize for asking a redundant question, but I did not find any
> > definite answers in the mail archive.
> > Can NBFix be used in the latest version (2.6b1) of NAMD? Or, is there a
> > way of including cross-terms in the Lennard Jones parameters, in the
> > CHARMM format parameter files?
> > (Specifically, I am trying to set up parameters for Chloroform, and the
> > model I'm trying to use includes non-bonded interactions between the
> > different atoms types).
> > Thanks,
> > Neela
> Hyonseok Hwang
> Postdoctoral Fellow
> Department of Chemistry
> Northwestern University
> 2145 Sheridan Rd.
> Evanston, IL 60208-3113 USA
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