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Jmol: an open-source Java viewer for chemical structures in 3D
ALTER IA newval (nuclear charge of atom IA)
IA IB newval (bond length IA-IB)
IA IB IC newval (valence angle IA-IB-IC)
IA IB IC ID newval (dihedral IA-IB-IC-IC)
Examples:
ALTER 10 14. [change atom 10 to Si (Z = 14)]
ALTER 2 5 1.69 [change R(5-8) bond to 1.69A]
ALTER 1 2 3 4 180. [change 1-2-3-4 dihedral
angle to 180 degrees]
Note that 'ALTER 1 2 3 4 180.' changes ONLY
the 1-2-3-4 dihedral (often giving unphysical
distorted geometry). Use 'TWIST 1 2 3 4 180.'
to form a proper torsional rotamer.
Use VFILE to determine which angles can be safely ALTERed. Otherwise, the coordinates may be re-defined, with unexpected effects on other variables.