Published December 24, 2017 | Version v1

GROMOS-CKP DOPS simulations (versions 1 and 2) 303 K with Berger/Chiu 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 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 (321.1 MB)

Name Size
md5:c1c79e7e6c99659f4542c42568f46a18
767.9 kB Download
md5:fca48a806cc46e816e07623e601257e6
767.9 kB Download
md5:c7073478fd6e01b11ad8b3cb4c7f3dc5
1.4 MB Download
md5:6a47f1e5a50ce7a230926ee2dfcdf523
1.4 MB Download
md5:7cba568c4bb5a8172f3b8b4ee2dcba34
3.1 MB Download
md5:5ed5d687f2442116addc75cf70f157c6
155.2 MB Download
md5:6c73dcafce91f6f10fd23689cea50b5e
3.1 MB Download
md5:24503155324ef1d171d9e92675114276
155.2 MB Download