Published June 5, 2018 | Version v1

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

Authors/Creators

Description

GROMOS-CKP POPS/POPC simulations (298 K, starting structure from the CHARMM-GUI with the appropriate hydrogen atoms removed and with 22 POPS and 110 POPC lipids) 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 (320.6 MB)

Name Size
md5:8a21064efcbc63eed33e9351790a55b5
774.7 kB Download
md5:da6c3a20f1be89bd1507968638677a08
774.7 kB Download
md5:5271a542a57db8425b8942441ebfc7ec
1.4 MB Download
md5:82005f30e949e4e237c9b86756b5a0a9
3.1 MB Download
md5:6a8e8e81db1f9dad00a4877000a9ef5a
155.0 MB Download
md5:d6908f06b0305e4f412db39d51191f1e
1.4 MB Download
md5:ce10a0581c4a8ea28016a7729a567dc3
3.1 MB Download
md5:9b81d23472c4527e032884ccfbbe0caf
154.9 MB Download