We use the program CHARMM for much of our research. We also participate in the development of CHARMM.
charmm.org Karplus @ Harvard Brooks @ NIH Roux @ Cornell MacKerell @ U Maryland
Current local docs (c35a1): ace adumb afm analys apbs aspenr aspenrmb block cadpac cca cff cfti changelog charmm charmm_gen charmmrate cheq commands cons corman correl corsol cross crystl developer diesel drude dynamc eef1 emap energy ensemble ewald facts fitcharge flucq fourd galgor gamess-uk gamess gbim gbmv gbsw genborn graphx grid hbonds hbuild hqbm images install intcor io lonepair lupopt mbond mc mcma minimiz miscom mmff mmff_params mmfp mndo97 molvib monitor mscale mts nbonds nmr nose overlap parallel parmfile pbeq pdetail pert perturb phmd pimplem pipf pnm preflx_list pressure proto qchem qmmm qub rdfsol repdstr replica rism rtop rush rxncons sasa sbound scalar sccdftb scpism select sgld shapes shell struct subst support tamd test testcase tmd tpcntrl tps trek umbrel usage vibran zerom
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