diff --git a/docs/README.md b/docs/README.md index b0e7e41..ac2d2d0 100644 --- a/docs/README.md +++ b/docs/README.md @@ -44,6 +44,27 @@ How the Hessian is updated. - 2: Bofill update (default) - 3: BGFS update +#### ``tolerance`` +Convergence criterion on max gradient component. Default is 4.5E-4. + +#### ``tolerance_e`` +Convergence criterion on max energy change. Default is 1E-6. + +#### ``maxcycle`` +Max number of cycles. Default is 100. + +#### ``lbgfs_mem`` +Memory for L-BGFS algorithm. Defaults to ``nvarin``, with min value 5 and max value 50. + +#### ``maxupd`` +Max number of Hessian updates. Default is 50. + +#### ``maxstep`` +Maximum stepsize (in internal coordinates). Default is 0.5. + +#### ``delta`` +Delta for finite-difference Hessian calculations (in internal coordinates). Default is 0.01. + #### ``spec`` Freezing atoms, etc for optimization. (``spec`` is an array with an entry for each atom.) - \>0: active, treated normally. The value can be used to encode residue/fragment number.