Computational chemistry involves the use of computers to investigate the structure and properties of atoms, molecules, and molecular aggregates. There is great overlap and some confusion between the disciplines commonly called "computational chemistry", "molecular modeling", and "theoretical chemistry". To simplify, all of these are grouped under the computational chemistry ODP category, except for some sites that go to Science/Chemistry/Physical.
Sites describing software packages should be submitted to Science: Chemistry: Software.
Companies that offer consultancy services and software for use in computational chemistry
Molecular dynamics here deals with computer simulations that model atomic systems through Newtonian mechanics.
Note that molecular dynamics here refers to computer simulations. Sites submitted are encouraged to be educational as the category is one for tutorials; for beginners who know absolutely nothing about the field of molecular dynamics. Specific molecular dynamics tutorials are also welcome, e.g. parallel molecular dynamics tutorials, etc.
Web pages of individual practitioners of computational chemistry. Research groups go to Science: Chemistry: Computational: Research Groups.
Web pages of research groups in computational chemistry. Groups with one principal investigator are listed under the name of the principal investigator; larger groups are listed under the name of the institution or department.