REST2 MD

Replica Exchange with Solute Tempering (REST2) is a powerful sa powerful sampling enhancement algorithm of molecular dynamics (MD) in that it needs significantly smaller number of replicas but achieves higher sampling efficiency relative to standard temperature exchange algorithm.

Please upload a prepared pdb file.

Job name

Job time (hours)

Force filed

AMBER ff14SB

Charge type of NCAAs/Ligands (if applicable)

RESP
Advanced Options

Simulation temperature (K)

Water box

TIP3P

Salt Concentration (NaCl, M)

Solute Tempering area

Default is using all the atoms in input PDB file as the scaled Solute for "heating up"

All atoms
Submit