Is it helpful to compile (on linux) with architecture-specific flags
and/or openmp to speed up sqm? This is for doing AM1 calculations (as
part of getting am1-bcc charges).
Does it work to use PM6 for getting initial charges for am1-bcc, or is
the parameterization only for AM1? The reason is to get better
convergence in some cases.
We are doing a large number of small molecule calculations.
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Aug 08 2018 - 06:30:03 PDT
