Published April 18, 2020
| Version v1
Dataset
Open
MD simulation of HpTonB(30-285) in 40mM NaCl with Amber ff03ws force field
Description
MD simulation of periplasmic part of TonB protein from Helicobacter Pylori HpTonB(30-285) with Amber ff03ws force field with 40 mM NaCl. Trajectory contains the last 1000ns of the simulation.
nojump_nowater.xtc (10 ps saving frequency), md_noSOL.tpr, and confENDprot.gro contain only protein.
micro_40mMNaClskip.xtc (100 ps saving frequency), md.tpr and confEND.gro contain also solvent.
Force field parameters for proteins and counterions are dowloaded from https://github.com/bestlab/force_fields, for NaCl from https://bitbucket.org/hseara/ions
Files
Files
(39.3 GB)
| Name | Size | Download all |
|---|---|---|
|
md5:8fbdd95f097e83e6a2a0b07c26d74a90
|
1.9 kB | Download |
|
md5:3e826c7652f5231f326e3b2f26ebfa2d
|
47.5 MB | Download |
|
md5:eb08a9fb04f530acb31be08e2bba9113
|
183.7 kB | Download |
|
md5:7d9574de9148336356e54414a8f59938
|
34.8 MB | Download |
|
md5:803c68e9b49390935ed41b7525b082f6
|
1.1 MB | Download |
|
md5:1d4837f2484f0e8dfb5c2c43bbc85f0c
|
37.6 GB | Download |
|
md5:ea3533468c042af8a5d25764e47d412b
|
1.6 GB | Download |
|
md5:61c0ef3f37192811f4121389ac20aac5
|
1.2 MB | Download |