title: MD simulation of HpTonB(30-285) in 150mM 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 150 mM NaCl. Trajectory contains the last 1000ns of the simulation. micro_nojump_nowater.xtc (10 ps saving frequency), nowater.tpr, and confENDprot.gro contain only protein. 1microsecondSKIP.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