On Wed, Sep 21, 2016, Miha Purg wrote:
>
>
> I noticed some erroneous behavior with parmchk/parmchk2 while trying to
> produce a full set of gaff (and gaff2) parameters for a molecule with a
> nitrophenyl group.
See if the patch below will help (this is for parmchk2; the original parmchk
should no longer be used.)
Easiest is to just edit $AMBERHOME/dat/antechamber/PARMCHK.DAT to change the
one line with beginning with "PARM no".
...dac
diff --git dat/antechamber/PARMCHK.DAT dat/antechamber/PARMCHK.DAT
index 159f8a8..f5b7421 100644
--- dat/antechamber/PARMCHK.DAT
+++ dat/antechamber/PARMCHK.DAT
.. -893,7 +893,7 .. CORR n4 6.0 26.3 4.9 4.4 3.9 3.2 74.9 -1.0
33.7
CORR na 1.7 7.7 5.3 3.2 3.9 2.2 47.4 -1.0 25.2
#
-PARM no 0 0 14.01 0 7
+PARM no 1 0 14.01 0 7
CORR n3 6.1 26.8 0.7 7.1 2.8 4.1 119.9 -1.0 41.2
CORR n4 3.8 16.7 4.4 5.2 2.9 2.4 107.4 -1.0 37.1
CORR na 5.6 24.4 4.4 3.0 3.7 3.5 65.7 -1.0 31.7
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Received on Thu Sep 22 2016 - 07:00:02 PDT
