[gmx-users] Conversion of Harmonic potential parameters to Morse potential parameters
jashimuddin.ashraf23 at gmail.com
Sat Feb 7 15:07:26 CET 2015
Dear gromacs users,
I have a system containing carbon nanotubes. I have successfullly simulated
the system in vacuum. Now i would like to terminate the dangling bonds of
the nanotube with Hydrogen atoms. So, I need to modify my forcefield.
In the [ bondtypes ] section inside my forcefield.itp I had
[ bondtypes ]
CJ CJ 3 0.1418 478.9000 21.867
Now I need to add the bond parameters for carbon-Hydrogen. But
unfortunately I have my parameters in Harmonic potential; instead of Morse
potential. How can I convert my Harmonic potential parameters to Morse
potential parameters? Is there any formula for this?
Thanks in advance
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