EntF*-D6

molecular dynamics simulation of the EntF* peptide, residue 6 in D form <br> starting coordinates posre.gro: energy minimized and water+ions equilibrated around peptide <br> topology topol.top: force field AMBER99SB-ILDB, TIP3P water, protonation states at pH = 7, [NaCl] = 50 mM <br> md settings md.mdp: time step 2 fs, temperature = 298 K, pressure = 1 bar <br> 1 microsecond trajectory dry.xtc, dry.groframe rate 1 ps, water and ions removed, box centered on peptide <br> analysis files: radius of gyration, solvent accessible surface area (hydrophilic (backbone + hydrophilic side chains), hydrophobic (hydrophobic side chains))<br>