[gmx-users] QMMM for element with "unknown" forcefield

Tandia, Adama TandiaA at Corning.com
Mon Nov 12 21:10:08 CET 2007

Dear GMX users,

I'm not very familiar with the QMMM implementation in Gromacs, but I
have two questions. 

	1- I would like to run a MD simulation for glass materials that
contain B and Sb based oxides. Both elements are known to be multivalent
in the compositions that I'm interested. Is it possible to setup a QMMM
that assigns a sphere where QMMM is performed with a fixed radius around
Sb and B, and have the spheres to move with the assigned atoms during
the simulation? This would be a sort of Learn-On-The-Fly method.

	2- Has anyone successfully compiled Gromacs 3.3.2 with QMMM set
to work with Gaussian or CPMD? If yes, can I request the details of the
compilation procedure?

Best wishes,


Adama Tandia
Modeling & Simulation
Corning INC
Tel:  607 248 1036
Fax: 607 974 3405

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