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Defining internal Gromos array dimensions

One change of this QM/MM interface code relative to the original Gromos code is the ARRAYSIZES ... END ARRAYSIZES block in the &QMMM section which allows to change the internal array dimensions of the Gromos part dynamically. Previously one had to change some include https and recompile everything to adapt the code for a different size systems.

These settings have to be consistent during a series of calculations, or else you may not be able to read your restart https correctly.



Costas Bekas 2008-09-04