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Published April 6, 2021 | Version v1
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Pure POPE membrane simulations with the CHARMM-Drude force field (OpenMM 7.5.0)

Authors/Creators

  • 1. Forschungszentrum Jülich, IBI-7, Germany

Description

MD simulation data of a pure POPE membrane with the CHARMM-Drude force field generated with the OpenMM 7.5.0 simulation engine.

All the input parameters are available in the *inp file.

Total simulation duration is 300 ns (100 ns x 3, continuing from the last frame, combined with the mdconvert). First 50 ns is discarded as equilibration. This data set contains 300 ns data with 3000 frames (saving frequency is 100 ps).

In total, 72 POPC lipids in each leaflet (144 in total), 5040 SWM4-NPD water molecules.

The initial structures have been obtained from CHARMM-GUI.

 

Files

Files (1.9 GB)

Name Size
md5:f16a06e47db4901af6fad24a8fbd986e
4.0 MB Download
md5:dd006b84e6da809d57a44974513ac237
12.5 MB Download
md5:86057710b2d61aa2c54b3a7d1ca7703d
269 Bytes Download
md5:cd664ad5e3c704897e5a630e6e1ad649
1.9 kB Download
md5:b7f3f744976788817451f05bd4d028d7
1.9 GB Download