Hi Jay,
I added two arrays radvdw and epsvdw, which are 1D arrays for the van der Waals radii and well depth. I've included the setup in the kvdw.f routine and dellocation in the final.f routine. We would need this for Tinker9 implementation of the ewca routine. Thanks!
Hi Jay, I added two arrays radvdw and epsvdw, which are 1D arrays for the van der Waals radii and well depth. I've included the setup in the kvdw.f routine and dellocation in the final.f routine. We would need this for Tinker9 implementation of the ewca routine. Thanks!