VMD-L Mailing List

From: Mohan maruthi sena (maruthi.sena_at_gmail.com)
Date: Thu Mar 03 2016 - 11:32:24 CST

Dear vmd users,

                       I am using the fftk toolkit to generate parameters
for my molecule. I have optimized the molecule and performed hessian
calculations. When I am trying to generate bond parameters, the equilibrium
bond length and K (force constant) values obtained are as shown below:

!atom type Kb b0
!
C C4 0.739 -0.001
C C2 0.153 0.000

I could not understand why the values are too low. The initial parameter
file contains 0 values are Kb abd b0. Could please suggest some of the
possible reasons for the observed weird values for Kb and bo.

Thank your very much for a reply in advance

 Regards,
Mohan Maruthi