All Questions
Tagged with intermolecular-forces software
3 questions
8
votes
1
answer
1k
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How to obtain curve energy and non-bonded interaction parameters (e.g. Lennard Jones parameters) with Gaussian?
I am parameterizing a force field and would need to obtain non-bonded interaction parameters of atoms (e.g., Lennard-Jones parameters).
My primary idea is to obtain a potential energy curve using the ...
- 321
7
votes
1
answer
5k
views
How to calculate Lennard-Jones potential with quantum mechanical methods
I want to know the procedure to calculate the Lennard-Jones potential for a metal-halogen pair (specifically vanadium-chlorine). Is it possible to calculate using any QM packages like Mopac, NWChem, ...
- 517
9
votes
1
answer
2k
views
How to save the force on a molecule in GROMACS?
I am a new student of molecular dynamics. I have started using GROMACS a month ago.
I have a small box of 8192 molecules each with 3 atoms. I froze the last molecule and ran the simulation. I even ...
- 91