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Umbrella sampling simulations for all Martini dimers in DLPC.
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创建时间：
2020-02-06
相关数据集
Simulation of POPC:POPE 1:1 membrane, model by Maciejewski and Rog
A POPC:POPE 1:1 bilayer with 64 lipids per leaflet is simulated for 300 ns using the model by Maciejewski and Rog [1,2] and Gromacs simulation engine version 2019.4. The trajectory (.xtc) is saved eve
NIAID Data Ecosystem60
Pure POPE membrane simulations with the AMOEBA force field at 310K (OpenMM)
MD simulation data of a pure POPE membrane with the AMOEBA force field generated with the OpenMM simulation engine at 310K. Parameters from https://doi.org/10.1080/00268976.2018.1436201
NIAID Data Ecosystem50
Data for: "Constant pH Coarse-Grained MolecularDynamics with Stochastic Charge Neutralization - Associated Data"
This dataset contains CpHMD output of the simulations descripted in the related article with reduced file size MD trajectories. Also contained in this record is a modified version of NAMD and associat
DataCite Commons2022-02-16 更新30
MD Simulation data for a pure POPE bilayer with AMOEBA force field + OpenMM
MD simulation data for the POPE bilayer with the AMOEBA-based force field developed by Li (https://doi.org/10.1080/00268976.2018.1436201). The simulation contains 72 POPE lipids and 2880 water molec
NIAID Data Ecosystem60
Average computational cost per iteration step (in seconds) for simplex and relative entropy-based coarse-graining.
For the simplex methods the number in the bracket denote the time spend in energy minimization before the actual molecular dynamics part.
NIAID Data Ecosystem40
