Input Generator
The Input Generator is the core of CHARMM-GUI.
It generates various inputs to use different functionalities of CHARMM.
The present tools are listed on the left-hand side and brief explanations are given below.
Since most modules start with PDB Reader, it is strongly recommended to read the PDB Reader page and to see the PDB Reader demo in Video Demo.
Since most modules start with PDB Reader, it is strongly recommended to read the PDB Reader page and to see the PDB Reader demo in Video Demo.
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PDB Reader
Read a PDB file (RCSB or CHARMM formats) into CHARMM -
Solvator
Solvate globular protein, or generate various shapes of water box -
Quick MD Simulator
Setup subsequent steps for molecular dynamics simulations of globular proteins -
Membrane Builder
Generate a protein/membrane complex for molecular dynamics simulations of membrane proteins -
Boundary Potential Utilizer
Setup and run simulations with various solvent boundary potential methods -
PBEQ Solver
Solve the Poisson-Boltzmann equation to get electrostatic potential, or calculate protein-protein interaction energy (online visualization of electrostatic potential as well as iso-electrostatic potential contours). -
Implicit Solvent Modeller
Setup various implicit solvent models and run simulations
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NMR Structure Calculator [login required]
Calculate, refine, and analyze biomolecular structures using various NMR restraints such as NOEs, dihedral angles, and RDCs -
Normal Mode Analyzer
Calculate normal modes and visualize molecular motions along selected normal modes -
Targeted/Steered/Pulling MD Simulator
Setup molecular dynamics simulations with external forces to induce macromolecular conformational changes -
Path Finder
Find the minimum-energy path between two known structures
