Current restrictions in the elements that grade handles.

  • grade uses quantum chemical geometry optimization in addition to the Mogul method. The current version of grade and consequently the Grade Web Server currently uses a helper based on fdynamo for semi-empirical quantum chemical calculations. This can only handle elements in the table below.
RM1 H C N O F P S Cl Br I
PM3 H Be C N O F Na Mg Al Si P S Cl K Zn Ga Ge As Se Br Cd In Sn Sb Te I Hg Tl Pb Bi
AM1 H Li Be B C N O F Na Mg Al Si P S Cl K Zn Br I
    • RM1 is used in preference to AM1 or PM3
    • these restrictions are temporary - other quantum chemical methods can handle all elements. These will be supported soon.

Page by Oliver Smart and Tom Womack original version 05 March 2012. Address problems, corrections and clarifications to