diff --git a/common/python/nomadcore/smart_parser/SmartParserDictionary.py b/common/python/nomadcore/smart_parser/SmartParserDictionary.py index de28fbd70fbbe725a251d348b9ff7236fe630267..06268fcfa2d65e4b1679134d081a6f1e72784bcb 100644 --- a/common/python/nomadcore/smart_parser/SmartParserDictionary.py +++ b/common/python/nomadcore/smart_parser/SmartParserDictionary.py @@ -45,7 +45,7 @@ def get_unitDict(keyname): "bar" : "1.0e-1", "angstrom" : "1.0e-10", "kcal" : "4184.096739614824", - "mol" : "0.602213737699784e24", + "mol" : "0.602213737699784e24", "atmosphere" : "1.01325e5", "electron" : "1.602176565e-19", "atomicmassunit" : "1.66054e-27", @@ -53,6 +53,7 @@ def get_unitDict(keyname): "bohr" : "5.29177249e-11", "hartree" : "4.35974e-18", "pascal" : "1.0", + "akmatime" : "0.048888e-12", }, "amber" : { "time" : "pico*second", @@ -87,6 +88,17 @@ def get_unitDict(keyname): "force" : "kilo*joule/(mol*angstrom)", "velocity" : "angstrom/(pico*second)", }, + #AKMA units: http://www.esi.umontreal.ca/accelrys/life/insight2000.1/charmm_principles/Ch01_intro.FM5.html + "akma" : { + "time" : "0.048888e-12*second", + "outputtime" : "pico*second", + "length" : "angstrom", + "energy" : "kcal/mol", + "charge" : "electron", + "mass" : "1.661e-27*kilo-gram", + "force" : "kcal/(mol*angstrom)", + "velocity" : "angstrom/akmatime", + }, } if keyname: resDict = unitDict[keyname]