Addressing Suboptimal Poses using HREM combined with Nonequilibrium Alchemical Calculations with #GROMACS and #plumed. pubs.acs.org/doi/10.1021/ac… Full data (mdp-, top-, gro-files, and ancillary scripts) are available at zenodo.org/records/8377371.
0
0
5
233
0
Download Image