From: Hyonseok Hwang (danggi_at_northwestern.edu)
Date: Tue Jul 25 2006 - 16:35:23 CDT
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
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 --------------------------------------- Tel:(847)467-4987(O) Email:danggi_at_northwestern.edu =======================================
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