[gmx-users] Conversion of Harmonic potential parameters to Morse potential parameters

Jashimuddin Ashraf 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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