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openforcefield / smirnoff99Frosst

A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format
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P-Halogens bond (not in parm99/parm@Frosst) #26

Closed bannanc closed 7 years ago

bannanc commented 7 years ago

In the parm@Frosst universe halides are only bound to carbons so I expect more of these to come up.

GAFF2 parameters

cl-p2  143.51   2.070                     SOURCE3       6    0.0108
cl-p3  167.79   2.008                     SOURCE1     111
cl-p4  167.79   2.008                     SOURCE1     111
cl-p5  167.79   2.008                     SOURCE1     111
cl-pb  172.59   1.997                     SOURCE1      46

I propose:

[#17:1]-[#15:2]    170.   2.0
davidlmobley commented 7 years ago

Yes, LTGM.

bannanc commented 7 years ago

I'm going to assume you meant LGTM... otherwise I don't know what you mean.

bannanc commented 7 years ago

Same as the Br-N in issue #24 This probably needs to happen for all halogens

bannanc commented 7 years ago

Fluorine

f -p2  522.31   1.536                     SOURCE3       7    0.2054
f -p3  454.68   1.578                     SOURCE2       8    0.0103
f -p4  437.32   1.590                     SOUECE3       1
f -p5  442.73   1.586             SOURCE1_SOURCE5      18    0.0161

my choice [#15:1]-[#9:2] 440. 1.6

Bromine

br-p2  133.12   2.210                     SOURCE3       9    0.0510
br-p3  126.80   2.231                     SOURCE3       3    0.0101
br-p4  145.88   2.171                     SOUECE3       1
br-p5  137.54   2.196                     SOURCE3       3    0.0099

my choice [#15:1]-[#35:2] 135. 2.2

Iodine

i -p2   66.30   2.643                     SOURCE3       6    0.0297
i -p3   77.18   2.566                     SOURCE3       3    0.0016
i -p4  120.75   2.352                     SOURCE3       4    0.2600
i -p5   72.70   2.596                     SOURCE3       3    0.0143

My choice: [#15:1]-[#53:2] 70. 2.6

bannanc commented 7 years ago

Complete list:

[#15:1]-[#9:2] 440. 1.6  
[#15:1]-[#17:2]    170.   2.0  
[#15:1]-[#35:2] 135. 2.2  
[#15:1]-[#53:2] 70. 2.6
davidlmobley commented 7 years ago

MTGL, @bannanc !

I plan to pose anagram puzzles in my pull request responses from now on. ;)

(LGTM).

bannanc commented 7 years ago

Added in pull request #43