[AMBER] (kein Betreff)

From: Traeg, Johannes <johannes.traeg.fau.de>
Date: Tue, 22 Aug 2017 10:47:49 +0200

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

Can anyone help me out with this problem?

Thanks in advance and best regards,


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Received on Tue Aug 22 2017 - 02:00:03 PDT
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