The package contains all the radial distribution functions and final configurations (PDB) from our NaCl force field study Systematic comparison of force fields for microscopic simulations of NaCl
Input and output data for the molecular dynamics simulations of the FH5–7/ApoE2 complex. Initial structures generated with the HADDOCK v2.4 web server with 3 nm distance restraints for lysine pairs th
This dataset contains the input files, force field parameters, and LAMMPS data files required to reproduce the simulations presented in the article "A Particle-Based Implicit Solvent Model for Short-R
The prediction of thermophysical properties at extreme conditions is an important application of molecular simulations. The quality of these predictions primarily depends on the quality of the employe
GROMOS 53A6 based atomistic force field for the conjugated polymer P3HT, the fullerene derivative PCBM and chlorobenzene.The provided files are in GROMACS format (see GROMACS manual and tutorial in ca
