Editing CHARMM (section)

== Software history ==
Around 1969, there was considerable interest in developing potential energy functions for small molecules. CHARMM originated at [[Martin Karplus]]'s group at Harvard. Karplus and his then graduate student Bruce Gelin decided the time was ripe to develop a program that would make it possible to take a given amino acid sequence and a set of coordinates (e.g., from the X-ray structure) and to use this information to calculate the energy of the system as a function of the atomic positions. Karplus has acknowledged the importance of major inputs in the development of the (at the time nameless) program, including:

* Schneior Lifson's group at the Weizmann Institute, especially from [[Arieh Warshel]] who went to Harvard and brought his consistent force field ('''CFF''') program with him
* [[Harold Scheraga]]'s group at Cornell University
* Awareness of [[Michael Levitt (biophysicist)|Michael Levitt]]'s pioneering energy calculations for proteins

In the 1980s, finally a paper appeared and CHARMM made its public début. Gelin's program had by then been considerably restructured. For the publication, Bob Bruccoleri came up with the name HARMM (HARvard Macromolecular Mechanics), but it seemed inappropriate. So they added a C for Chemistry. Karplus said: "''I sometimes wonder if Bruccoleri's original suggestion would have served as a useful warning to inexperienced scientists working with the program.''"<ref name=Karplus2006>{{cite journal |author=Karplus M |year=2006 |title=Spinach on the ceiling: a theoretical chemist's return to biology |journal=Annu Rev Biophys Biomol Struct |volume=35 |issue=1 |pages=1–47 |doi=10.1146/annurev.biophys.33.110502.133350 |pmid=16689626|doi-access= }}</ref> CHARMM has continued to grow and the latest release of the executable program was made in 2015 as CHARMM40b2.