Published December 24, 2017 | Version v1

GROMOS-CKP DOPS simulations (versions 1 and 2) 303 K with GROMOS NH3 charges and PME

Authors/Creators

Description

GROMOS-CKP DOPS simulations (303 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 taken from the standard GROMOS force field parameters. 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 (321.2 MB)

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md5:ca3c8496b00743d944889596c8dfc73b
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3.2 MB Download
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md5:077f04eb909c8ac7c210d13e40f4d38a
3.2 MB Download
md5:fd50849de69c22db1d5a216bae1c9aa8
155.2 MB Download