1000 configurations from MB-pol molecular dynamics of 256 H2O molecules at the air-water boundaries and the CP2K input file for the single-point calculations at the SCAN DFT level
Nanodiscs are self assembled complexes of phospholipids and a class of amphipathic helical proteins termed membrane scaffold proteins . The proteins and lipids self-assemble...
1000 configurations from MB-pol molecular dynamics of 256 H2O molecules at the air-water boundaries and the CP2K input file for the single-point calculations at the SCAN DFT level
This contains a model for DeePMD kit and the related training data for training that model. This repo also contains the input script for initiating the training.
