(Modeling proteins)

Running a 1SCF calculation

A 1SCF calculation uses relatively little CPU time, and can give a lot of interesting information on the system.  To set up a 1SCF calculation, use keywords: 1SCF MOZYME PL GRADIENTSThese keywords will run one SCF calculation, that is, the geometry will not be changed during the run, then the gradients or forces acting on the atoms will be calculated.