[gmx-users] SEP and HO atom type - again

[Luciane Vieira de Mello]

Dear all,

another weird thing I found was the difference between
ffgmx2nb.itp and ffG43b1nb.itp files.
The first one has a mass for all the atoms type, while in the second all
the masses are set to zero.

[ atomtypes ]
;name        mass      charge   ptype            c6           c12
    O    15.99940       0.000       A   0.22617E-02   0.74158E-06
   OM    15.99940       0.000       A   0.22617E-02   0.74158E-06
   OA    15.99940       0.000       A   0.22617E-02   0.15062E-05

while:

[ atomtypes ]
;name        mass      charge   ptype            c6           c12
    O     0.000      0.000     A  0.0022619536  7.4149321e-07
   OM     0.000      0.000     A  0.0022619536  7.4149321e-07
   OA     0.000      0.000     A  0.0022619536  1.505529e-06
   OW     0.000      0.000     A  0.0026173456  2.634129e-06


any idea?

thanks again
Luciane


+-------------------------------------------------------------------------+
|                  Dra. Luciane Vieira de Mello Rigden                    |
| e-mail: mello at cenargen.embrapa.br                                       |
| Embrapa Recursos Geneticos e Biotecnologia                              |
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