Published December 24, 2017 | Version v1

GROMOS-CKP POPS simulations (versions 1 and 2) 298 K with Berger/Chiu NH3 charges and PME

Authors/Creators

Description

GROMOS-CKP POPS simulations (298 K, starting structure from the CHARMM-GUI with the appropriate hydrogen atoms removed) performed with 1.4 nm cut-offs, PME and a long range dispersion correction. The charges for the NH3 part of the head group are the same as in the Berger PS simulations (originally taken from the Berger/Chiu PC head group). Two different simulations generated with different starting velocities are provided (the files are named v1 and v2 for these different simulations). The trajectories contain only the data from 400-500 ns of the simulations (as per the analysis provided on the nmrlipids blog) and additionally they have been processed with trjconv -skip 10 to keep the upload small.

Files

Files (317.6 MB)

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md5:74d379405cd96be9d51d91840e1adfbc
758.4 kB Download
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758.4 kB Download
md5:8e83d7f0cfb4da6df3f1d4a3ede3dac2
3.1 MB Download
md5:dadd7f7d4f5e7bb9f797e3725ef677f3
153.5 MB Download
md5:a7f50a5713c5fa4df3964d748057ab34
3.1 MB Download
md5:e5806ca692d343672f06b55c32e206dc
153.5 MB Download
md5:c9bf155729dd3d72130f1ae16a0aca2a
1.4 MB Download
md5:0daffeabc6faccfcbb224d6ca9f5ef74
1.4 MB Download