From: Neelanjana Sengupta (senguptan_at_gmail.com)
Date: Sun Oct 29 2006 - 18:01:59 CST
Hi,
I had tried this some months back, and this is the format I used (suggested
by Hyonsek). However, it did not seem to work for me... I did not notice the
changes I was expecting. If you find that it works, PLEASE let me know!
Below is my correspondence with Hyonsek:
------------------------
Yes, you can do it in the 2.6b1.
Below is how I'm using it in my parameter input file.
NBFIX
!
!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.
Best,
-Hyon
On 10/28/06, sukesh shenoy <sukesh_shenoy_at_yahoo.co.in> wrote:
>
> I am trying to use NBFIX to incorporate lenard jones parameters for a CN
> bond with E_min = 61.9 Kcal/mol and equilibrium C-N length = 1.5 A. Can
> anyone please tell me how to put these parameters in the correct format for
> NBFIX.
>
> Sukesh
>
> ------------------------------
>
> --
****************************************
Neelanjana Sengupta, PhD student
Dept. of Chemistry
Univ. of California-Irvine
Irvine, CA 92697
USA
Phone: 1-949-824 9921
email: sengupta_at_uci.edu
****************************************
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