[gmx-users] adding nonbonded potentials?

Mark Abraham Mark.Abraham at anu.edu.au
Thu Dec 8 11:29:31 CET 2005

Rahul Karyappa wrote:
> Dear all,
>      For my model structure, the nonbonded potentials are not available in the forcefield files. First I added the LJ 6 12 potentials arbitrarily. But the simulation gets collapsed. I think I need to add correct potentials for all the atoms. But I don't have LJ 6 12 potentials. I searched literature also but it is not available. But I have other kinds potentials like VDW-Morse etc. How can I get LJ 6 12 potentials from these other potentials?

Read about the development of your force field and find out how your 
force field derives its LJ parameters & try to do something consistent. 
You may learn things like that in CHARMM (for example) experience shows 
that LJ parameters are pretty transferable between different atom types 
of the same element...


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