plumed/conda

Repository with conda recipes for LAMMPS, GROMACS, etc (WIP)

conda's Issues

Install new packages with this version of lammps

I wan to run a simulation on :

• lammps with
• CVs defined in plumed
• using a custom pair style nnp

Installing nnp can only be done by copying the .so files for the pair style in the lib directory of lammps and then doing a:

make yes-user-nnp
make mpi

in src folder. ( INFO for some reason nnp install doesn't work with cmake )

MY ISSUE
I couldn't install user-plumed package on my lammps installation due to some reasons ( can give details if anyone is ready to help with this). Hence, I am using this pre-patched version.
However, how do I install user-nnp package on this version when I don't have a structure like I would for doing a LAMMPS installation using make

GROMACS installed does not support CUDA for GPU acceleration

It support OpenCL, though.
This is just an FYI for users who will use this method from the repository.