peptoid_ESM

This repository is to compare the Enhance Sampling Methods of peptoid 19AE1-4-A in Systematic and Extensible force field for Peptoids (STEPs)

19AE1-4-A/

This foder contain the topology of 19AE1-4-A code in Peptoid Data Bank

• 19AE1-4-A - An Unconstrained Linear Tetramer in water. Ref: Roe et al. Biopolymers 2019
• Solution: Water
• Water Model: TIP3P
• Force Field: STEPs
• Simulation Package: GROMACS
• Prepared by: Bradely & Marcel

HREX/

Open change the torsional potential and do the Hamiltonian Replica Exchange at constant temperature

• Prepared by: Starwing & Vince

Enhanced_Emsemble/

• Prepared by: Starwing & Vince

REDs/

• Prepared by: Steven

Metadynamics/

• Prepared by: Bradely & Marcel