Missing angle parameters in the ffTK

From: 서용일 (seoyi86_at_gmail.com)
Date: Fri Mar 09 2012 - 01:38:08 CST

Dear NAMD users,

I'm using the ffTK in VMD for the force field development.
I successfully generated the gaussian output file including the Hessian
matrix to get the bond and angle parameters in the "Calc. bonded" option.
However, when I generate the parameters for the bond and angle using the
"Calculate Bonded Parameters" button, some of parameters for the angles are
missing like shown below:

angle {O C CT3} 0.000 0.000
angle{NH1 C CT3} 43.9511 114.9656
angle {H NH1 C} 0.000 0.000

I checked the Gaussian output file and found that there are angle valules
for {O C CT3} and {H NH1 C}, but the ffTK doesn't find the values. I have
no idea on what's wrong.
Please let me know how to obtain the parameters.
Thank you in advance.

Best Regards,

Yongil

This archive was generated by hypermail 2.1.6 : Tue Dec 31 2013 - 23:21:45 CST