cc-by-4.0Ollila, O. H. Samuli2025-04-292020-04-162020-04-16https://datakatalogi.helsinki.fi/handle/123456789/5005MD simulation of periplasmic part of TonB protein from Helicobacter Pylori HpTonB(30-285) with Amber ff03ws force field without additional ions. Trajectory contains the last 1000ns of the total 1171ns simulation. run1microsend.xtc (10 ps saving frequency), onlyPROTEIN.tpr, and confPROT.gro contain only protein. run6-8skip.xtc (10 ps saving frequency), run6.tpr and confEND.gro contain also solvent. Force field parameters are downloaded from https://github.com/bestlab/force_fieldsdataset