On Fri, Mar 15, 2019, Träg, Johannes wrote:
>
>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.
>
>For this dihedral angle, the gaff2.dat file lists the following lines:
>
>X -c3-os-X 3 1.150 0.000 3.000
>JCC,7,(1986),230
>
>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
>
>Of course the fist line has to be omitted, since there are explicit
>entries for c3-c3-os-c3/c3-os-c3-c3. However, the .frcmod file prepared
>by parmchk2 lists the following lines:
Can you say exactly what arguments you gave to parmchk2 to get this
result? Did you include the "-s 2" option? (cc-ing to Junmei for
comments as well.)
>
>c3-c3-os-c3 1 0.240 0.000 -3.000
>c3-c3-os-c3 1 0.160 0.000 2.000
>c3-c3-os-c3 1 1.000 0.000 -2.000
>c3-c3-os-c3 1 0.000 0.000 1.000
>
>Finally, the .prmtop file prepared by leap contains only the values of
>theses lines:
>
>c3-c3-os-c3 1 0.240 0.000 -3.000
>c3-c3-os-c3 1 0.160 0.000 2.000
>c3-c3-os-c3 1 0.000 0.000 1.000
>
>Why is the line (1/0.910/0.000/2) missing in .frcmod? How (and why) do
>antechamber/leap choose the final values for the .prmtop file and not
>the lines (1/0.910/0.000/-3 1/1.000/0.000/-2) instead?
>
...dac
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Received on Fri Mar 15 2019 - 12:30:03 PDT
