title: MD simulation of HpTonB(30-285) in 40mM NaCl with Amber ff03ws force field
author: Virtanen, I. Salla
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