Input files for simulation of potassium channels using the AMOEBA polarizable force field
Zhifeng Jing, Pengyu Y. Ren · Zenodo (CERN European Organization for Nuclear Research) · 2021
This dataset contains input Tinker xyz and key files for the simulation of KcsA potassium channels in DOPC bilayer, a simple script for converting CHARMM pdb file to Tinker xyz file, and modified Tinker source code to support one-dimensional position restraints. "params.tar.gz" contains a description of the force field modifications. To use "mod2", add the following lines to the key file. #compatible with amoebabio18.prm polarize 5 1.4500 0.3900 3 polarize 11 1.4500 0.3900 9 polarize 3 1.7500 0.3900 1 5 7 50 225 227 polarize 9 1.7500 0.3900 1 7 11 50 225 227