[lammps-users] Force field question

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1

I'm looking for the code that conmputes the bonds, angles, dihedrals,
impropersm, Urey-Bradley and Non-bonded terms. Can somebody tell me the
names of the source files corresponding to this. I see files names with
the phrase "charmm" in them and I'm assuming that these would belong to
the list.
Also, I need gradients for the energy function and I'm wondering if this
is being computed in LAMMPS anywhere.

Thanks,

- Vanitha

2

Vanitha, you're right, these computations are in the
files with the "charmm" phrase in them. Since MD
requires forces, the gradients to the energies are
computed and you'll see how to do those calculations
in the source code in these same files. -Paul