[gmx-users] problem in oplsaa ffbonded.itp

[francesco oteri]

OK,
but for some AMBER dihedral the same goal has been obtained using an X for
i and l atoms,
like:
X       FE      SS      X       9       0.00    0.0     4

Why the same approach wasn't used for OPLSAA?



Il giorno 21 marzo 2012 11:35, Justin A. Lemkul <jalemkul at vt.edu> ha
scritto:

>
>
> francesco oteri wrote:
>
>> Dear Gromacs users,
>> I am working on a program that need topology parsing. I am using the
>> OPLSAA forcefield and I noticed that in ffbonded.itp file belonging to this
>> force field there are these strange lines:
>>
>> [ dihedraltypes ]
>> ;  i    j    k    l   func     coefficients
>> ; Added DvdS for Quartz simulations
>>   SI   OS    1     0.000       3.766      3
>>   SI   OH    1     0.000       3.766      3
>>
>>
>> If it describes dihedral definition, how is possible having only two atom
>> types?
>>
>>
> Those are the central two atoms in the dihedral, i.e. atoms j and k in the
> i-j-k-l notation for a dihedral.
>
> -Justin
>
> --
> ==============================**==========
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> Justin A. Lemkul
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> ICTAS Doctoral Scholar
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> Virginia Tech
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> jalemkul[at]vt.edu | (540) 231-9080
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-- 
Cordiali saluti, Dr.Oteri Francesco
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