CHARMM-GUI

Implicit Solvent Modeller

The Implicit Solvent Modeller helps you to setup various implicit solvent models in CHARMM, and run MD simulations with Langevin dynamics. The available models in CHARMM-GUI are listed below;

ACE Analytical Continuum Electrostatics Potential (ace.doc)
EEF1/IMM1 Effective Energy Function with the CHARMM19 polar hydrogen energy function (eef1.doc)
FACTS Fast Analytical Continuum Treatment of Solvation
GBMV Generalized Born using Molecular Volume (gbmv.doc)
GBSW Generalized Born with a simple SWitching (gbsw.doc)
SASA Solvent Accessible Surface Area implicit solvation model (sasa.doc)
SCPISM Screened Coulomb Potentials Implicit Solvent Model (scpism.doc)
PHMD Continuous constant pH molecular dynamics with GBSW (phmd.doc)

Please note that

most models are still under development
they may not be applicable for all the purposes (particularly beyond its intrinsic limitation)
CHARMM-GUI provides the options that have shown the best performance of each model so far and thus a limited number of variables can be specified by users
users need to read the related documentation for details, or may contact the developers if necessary
EEF1 and SASA use the CHARMM19 polar hydrogen energy function
EEF1 and SASA do not support disulfide bond and phosphorylation
SCPISM does not support phosphorylation
EEF1/IMM1, GBMV, and GBSW provides implicit solvent/membrane models for which users must use the pre-oriented protein structure in a membrane bilayer (the membrane normal is parallel to the Z-axis and its center is at Z=0)
PHMD in CHARMM-GUI supports His, Asp, and Glu as titratable residues. In the case of His, PHMD requires to select HSP to be a titratable residue. This can be done in "PDB Manipulation Options". Asp and Glu residues can be selected after PDB reading is complete.
FACTS is an efficient and accurate generalized Born approach, and is compatible with both CHARMM19 polar hydrogen and CHARMM22 all-atom force-fields

Implicit Solvent Models

Select Implicit Solvent Models:
Download PDB File: Download Source:
Upload PDB File:
PDB Format: RCSB CHARMM

Next Step:
Select Model/Chain

Implicit Solvent/Membrane Models

OPM (http://opm.phar.umich.edu) provides pre-oriented protein coordinates with respect to a membrane bilayer whose normal is parallel to the Z-axis and whose center is located at Z=0.

Select Implicit Solvent/Membrane Models:
Download PDB File: Download Source:
Upload PDB File:
PDB Format: RCSB CHARMM

Next Step:
Select Model/Chain

Input Generator