ProtoMol- Molecular Dynamics Simulation / Bugs / #15 SCPISM Born radii Hessian error

#15 SCPISM Born radii Hessian error

Status: open-fixed

Owner: nobody

Labels: General (10)

Priority: 1

Updated: 2009-02-28

Created: 2008-12-04

Private: No

The calculated SCPISM Born radii Hessian is NOT symmetric.

Chris Sweet - 2009-02-28

Implemented new SCPISM force. Regression tested against old force and CHARMM. Wrote new Hessian, tested against truncated shadow and numerical differentiation.

If you would like to refer to this comment somewhere else in this project, copy and paste the following link:

Chris Sweet - 2009-02-28

status: open --> open-fixed
If you would like to refer to this comment somewhere else in this project, copy and paste the following link: