POPC_CHARMM36_CaCl2_035Mol
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), 35 Ca, 70 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
Files
Files
(2.8 GB)
| Name | Size | |
|---|---|---|
|
md5:5b9a29cda7da68232e8fe2978659c538
|
1.2 MB | Download |
|
md5:55860173aface1fbfa7cac05df381158
|
1.4 GB | Download |
|
md5:e3621e8302c5ac6c3fd057f73cfff211
|
1.4 GB | Download |
|
md5:a9429a12f7181c99759fadf7bbcdc997
|
363 Bytes | Download |
|
md5:3d5aa462398a5a14cfeb0324c8309daa
|
25.3 kB | Download |
|
md5:8f9b61e543cbfbcef6f7224d6d7d07e5
|
363 Bytes | Download |
|
md5:6fbdd9f96643201c31005d4a10608c10
|
2.5 MB | Download |
|
md5:c5724d78f5d479b8d8a2769f7e255cc8
|
62.4 MB | Download |
|
md5:027e5d6a6ee244d488df29b2266b3812
|
63.1 MB | Download |
|
md5:0a94cdb4876abe3e8b914f58db0cfac0
|
11.6 kB | Download |
|
md5:604e93a99bd295e3fef8ded5d05cf3c4
|
38.1 kB | Download |
|
md5:ca3b6086ab37377b3db9c16dedbfd19e
|
2.5 MB | Download |
|
md5:5f9125dcfd426d7271216642eb64efcb
|
1.2 kB | Download |
|
md5:52d99067c71b1f163e35a15c1209fe96
|
635 Bytes | Download |
|
md5:bbb75e9c7945d959f8ea3e026ee79cba
|
485 Bytes | Download |