What is the largest version of BatchMin?
Beginning with MacroModel 6.5, Batchmin uses dynamic memory allocation. Therefore, Batchmin no longer uses compiled-in molecule-size limits for energetic procedures. Accordingly, it is no longer necessary to provide different versions of Batchmin parameterized for molecules of specific size limits. For versions of MacroModel previous to v6.5, the largest version of BatchMin we supplied was given the designation ’10K1100′. This version can read and perform energetic calculations on structures of up to 10000 atoms. Second-derivative methods(like Full-Matrix NR minimization) can be performed on up to 1100 atoms. Effective with MacroModel 6.0, “frozen” atoms do not count toward the second-derivative limit; for example, using the 10K1100 version, you can perform second-derivative methods with a system of up to 10000 atoms; however, all atoms would have to be frozen except for a subset of size 1100 at most. Q6.5 Can I start up multiple BatchMin sessions from a single MacroModel session? Yes.
