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Title: POPC_CHARMM36_CaCl2_1Mol      
dateReleased:
02-14-2016
privacy:
information not avaiable
aggregation:
instance of dataset
dateCreated:
12-10-2015
refinement:
raw
ID:
doi:10.5281/ZENODO.35156
creators:
,
availability:
available
types:
other
description:
The starting structure was constructed using the CHARMM-GUI Membrane Builder (http://www.charmm-gui.org/) online tool. All runs were performed with Gromacs 5.0.4 software package and CHARMM36 additive force field parameters obtained from CHARMM-GUI input files [1]. Conditions: T=303, 128 POPC molecules, 6400 tip3p waters (lipid/water 1:50), 100 Ca, 200 Cl. 200ns trajectory (preceded by standard CHARMM-GUI NPT equilibration) (2 files of 100ns). This data is ran for the nmrlipids.blospot.fi project. More details from nmrlipids.blospot.fi and https://github.com/NMRLipids/nmrlipids.blogspot.fi [1] CHARMM-GUI Input Generator for NAMD, GROMACS, AMBER, OpenMM, and CHARMM/OpenMM Simulations Using the CHARMM36 Additive Force Field,  J. Lee et al., JCTC, DOI: 10.1021/acs.jctc.5b00935  
accessURL: https://doi.org/10.5281/ZENODO.35156
storedIn:
Zenodo
qualifier:
not compressed
format:
HTML
accessType:
landing page
authentication:
none
authorization:
none
abbreviation:
ZENODO
homePage: https://zenodo.org/
ID:
SCR:004129
name:
ZENODO

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