On Tue, Aug 16, 2016, Hannes Loeffler wrote:
> > Can you construct a test case that works in amber12 but not in
> > AmberTools16?
>
> See attachment. Run with
>
> parmchk2 -i test.mol2 -f mol2 -o test.frcmod -p
> $AMBERHOME/dat/leap/parm/GLYCAM_06j.dat
I can confirm that the behavior has changed between AmberTools15 and
AmberTools16. This accompanies a general re-write of parmchk2 for the GAFF2
force field. Junmei is on vacation now, but says he can look at this soon.
Simplest immediate approach would be to continue to use the old parmchk2 for
now. You could also try to just modify the code to ignore the check on
the existence of atom Ho in PARMCHK.DAT and see what happens....
...dac
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Received on Tue Aug 16 2016 - 14:30:02 PDT
