From: Grzegorz Jezierski (jezierski_at_theochem.tu-muenchen.de)
Date: Mon Aug 08 2005 - 12:43:20 CDT
These lines present in the input should resolve such problems:
parameters par_amber_cornell.inp
paraTypeCharmm off
Amber yes
cellOrigin 0.0 0.0 0.0
============
and in this case the initial coordinates should be transformed so that
center of geometry should be 0.0; 0.0; 0.0
* Comment:
Setting ON the Amber type forcefield does not fully override information
about using CHARMM forcefield. Therefore, although coordinates of the
system are read in AMBER's order, their respective residue information
is read according to CHARMM specification (which has different residue
ordering). The above only refers to the Periodic Boundary Imaging algorithm.
G.J.
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