I have trouble in performing MD in LAMMPS because there is no parameters which I need in open literature. When searching, I found that Gaussian program can calculate non-bonding parameters such as sigma, and epsilon.
But it seems that just using MM (Amber) method is very inaccurate for parameterizing. So is there any way to calculate non-bonding parameters except for MM in Gaussian ?
I'm very new to DFT area, so any suggestions for this newbie will be very helpful.
Thanks
For what molecule? if you are not getting anything from literature you need to parameterise using gaussian. You may use ffTK toolkit from VMD
Lammps code doesn't provide any default potential (force field) for any system - you have to import force field parameters manually for the system you want to simulate. By the way, there are some scripts, available in Lammps files, that can generate automatically parameters for systems using CVFF/PCFF force fields.
In LAMMPS "frc_files" folder you can find some forcefield files and you can find all of the parameters that, potentials use(bonded and non-bonded), but doesn't support all of the potentials. It really depends on what do you want to simulate.
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