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coarse-graining / cgnet

learning coarse-grained force fields
BSD 3-Clause "New" or "Revised" License
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Forces calculation #201

Open amrhamedp opened 3 years ago

amrhamedp commented 3 years ago

Hello, I wonder if you share the script used to generate forces of cg bead for either chignolin or ala2. I just want to verify how you print the forces for cg atoms.

nec4 commented 3 years ago

Hello. The coordinates and forces are generated by all-atom simulations, so it depends on what program you use (eg, gromacs, acemd, openmm, etc). For the paper, the CG forces were produced by just numpy slicing the coordinate and force arrays at the selected bead indices.