On Mon, Aug 05, 2019, Lin Song wrote:
>
>May I ask if you have figured out which lines should be used as the
>c3-c3-os-c3 torsion parameter? I’m confused about this as well. It seems
>to me there’re two sets of parameters excluding the first line, one is
>for TorType=2, the other is for TorType=3. Could you also explain what
>does the TorType mean?
>
>>>> I have a question regarding the assignment of GAFF2 parameters
>>>> (gaff2.dat, Version 2.1, April 2016) to the dihedral angle
>>>> c3-c3-os-c3.
>>>>
>>>>
>>>> c3-os-c3-c3 1 0.240 0.000 -3 p29 GA
>>>> c3-os-c3-c3 1 0.160 0.000 2 p29 GA
>>>>
>>>> c3-c3-os-c3 1 0.910 0.000 -3
>>>> c3-c3-os-c3 1 1.000 0.000 -2
>>>> c3-c3-os-c3 1 0.000 0.000 1
cc-ing (again?) to Junmei: it certainly looks like there are
inconsistent parameters in gaff2.dat for this particular torsion. Can
you clarify what should be used? (Or perhaps I'm misinterpreting
something here....)
....dac
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Received on Mon Aug 05 2019 - 18:30:03 PDT
