potential human error with respect to C-H bond for triple bonded carbon

[davidlmobley]

Currently we have these bonds for C-H:

[#6X4:1]-[#1:2]                 340.0  1.090   parm99 aliphatic CH
[#6X3:1]-[#1:2]                 367.0  1.080   parm99 vinylic CH
[#6X2:1]-[#1:2]                 340.0  1.090   parm99 CZ-HZ alkyne #C-H

The comments in the FF and in @cbayly13 's conversion notes note that the triple bonded case (the last one) comes from the parm99 alkyne #C-H but parm99 has: CZ-HZ 400.0 1.056

Somehow this turned into:
[#6X2:1]-[#1:2] 340.0 1.090 parm99 CZ-HZ alkyne #C-H

I suspect this actually may be a copy and paste error, because the single bond is:
[#6X4:1]-[#1:2] 340.0 1.090 parm99 aliphatic CH

so the parameters are exactly the same.

I think we should be fixing the relevant line by switching it to
[#6X2:1]-[#1:2] 400.0 1.056 parm99 CZ-HZ alkyne #C-H

@cbayly13 input?

[cbayly13]

@davidlmobley I agree I probably made a cut and paste error, and that the values we should put in smirnoff99Frosst should be
[#6X2:1]-[#1:2] 400.0 1.056 parm99 CZ-HZ alkyne #C-H

[bannanc]

I can do this update tomorrow and adjust the README (see issue #82)

[davidlmobley]

Great, thanks!

[bannanc]

This was fixed in PR #83 and is in the current release so I'm closing this issue.