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POPC lipid membrane, 303K, Charmm36 force field, simulation files and 200 ns trajectory for Gromacs MD simulation engine v5.1.2

Melcr, Josef

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Melcr, Josef

POPC lipid membrane, 303K, Charmm36 force field, simulation files and 200 ns trajectory for Gromacs MD simulation engine v5.1.2

The starting structure was obtained from CHARMM-GUI Membrane Builder v1.7 (http://www.charmm-gui.org/) online tool. [1]

All runs were performed with Gromacs 5.1.2 software package and CHARMM36 additive force field parameters obtained from CHARMM-GUI input files [1]. Conditions: T=303, 128 POPC molecules, 5120 tip3p waters, 200ns trajectory (preceded with equilibration)

These data were originally obtained for the nmrlipids.blospot.fi project.

Find more details at 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 (2.5 GB)
Name Size
index.ndx
md5:1f2599527da7ade41e85dbdee872a023
197.3 kB Download
mdout.mdp
md5:f15eb5cd2a4678f1f17ac5020525b4ff
11.7 kB Download
step7_11.cpt
md5:f79257d8ea857d50d470fbe5ee379d17
782.3 kB Download
step7_11.edr
md5:82c640c8b93649fd6260650383d9f52c
62.4 MB Download
step7_11.gro
md5:4aab4f3c5869b096412e9010da56c837
2.2 MB Download
step7_11.log
md5:2e562430acc9876d10992c63f9bc038d
57.2 MB Download
step7_11.tpr
md5:34cfc9df40aa0cbf893559c1a611dcbe
1.1 MB Download
step7_11_0-50ns.xtc
md5:0aa4aa628b3d762b0625b89998d1a411
475.8 MB Download
step7_11_100-150ns.xtc
md5:f703df31634d08cf77ccf8361a5a308d
595.1 MB Download
step7_11_150-200ns.xtc
md5:2395c1701a76883173f511c46bde61ac
714.0 MB Download
step7_11_50-100ns.xtc
md5:2746d8a202ad199db46f158002e86014
594.9 MB Download
topol.top
md5:a31f3adc38420e5e45571fd6881a9df2
393 Bytes Download
toppar.tar
md5:7dc26a068c3bc7d3bfed592a3e7218c4
81.9 kB Download
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