Am 2017-08-22 10:56, schrieb Hannes Loeffler:
> On Tue, 22 Aug 2017 10:47:49 +0200
> "Traeg, Johannes" <johannes.traeg.fau.de> wrote:
>
>> Hi AMBER users,
>>
>> I'm having trouble with a GAFF2 force field that I generated with
>> ANTECHAMBER/LEAP. My molecule contains a triazole unit with an ethyl
>> group connected to one of the carbon atoms of triazole. ANTECHAMBER
>> correctly recognizes the atom types and, hence, my molecule contains
>> the dihedral CC-CD-C3-C3 (CC and CD are identical in GAFF/GAFF2). The
>> .prmtop file lists the following parameters for this dihedral:
>>
>> force constant = 0.0
>> phase = 0.0
>> periodicity = 3
>>
>> However, the GAFF2.dat file (Amber16) lists the following parameters
>> for the dihedral CD-CC-C3-C3, which should be identical to
>> CC-CD-C3-C3 (due to the equivalence of CC and CD):
>>
>> force constant = 0.157
>> phase = 180.0
>> periodicity = 3
>> bring out the atom
>> Can anyone help me out with this problem?
>
> Have you run parmchk2 over the antechamber output and included the
> frcmod generated in your leap session? BTW, GAFF atom types are all
> lower case. That really matters.
>
>
> Cheers,
> Hannes.
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
Hi Hannes,
thanks for your quick respond. Yes I used parmchk2 and included the
frcmod in my leap session. I also know that atomtypes are lower case in
GAFF, I just wanted to bring out the atomtypes. But you're right, I
should rather use lower case for my question.
Any other idea what the reason for my problem might be?
Best regards,
Johannes
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Aug 22 2017 - 04:00:02 PDT
