[CPMD-list] Re: CPMD/GROMOS96 - maybe too much translation?

[Ian R. Greig]

Dear all,

Problem solved. Many thanks to Walter Scott (for tracing through the 
CPMD/GROMOS96 code), Hakan Hugosson and Jim.

The ANGSTROM keyword of the &SYSTEM block in CPMD is not implemented in 
the combined code:

The combined CPMD/GROMOS96 code reads in coordinates in nm from a GROMOS 
coordinate file in the subroutine 'mm_init'. 

It then uses the routine 'mm_gcp' to convert the GROMOS coordinate array 
into the array TAU0 in atomic units (to be used by the CPMD part of the 
code).

The problem arises when setsys is called if the ANGSTROM keyword is 
present in the CPMD input file. 'setsys' will scale the array TAU0 
(already in a.u.) by a factor that would normally convert Angstrom to a.u.

Best wishes to all,

Ian


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                          Ian R. Greig

Chemistry Department                   Room 209, Green College
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irg20 at cantab.net
irg20 at chem.ubc.ca
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