This is from my topology file for palmitic acid.
You say a should make a group of all O, of OM and of HO.
But for the calculation I need the angle between hydrogene - donor -
acceptor.
So my index file should be in triplets, right?? this means I should type a
HO a OA a O.
Correct?
thank you
[ atoms ]
; nr type resnr residu atom cgnr charge
1 HO 1 PLM H2 1 0.370
2 OM 1 PLM O4 1 -0.460
3 C 1 PLM C3 1 0.42
4 O 1 PLM O5 1 -0.45
5 CP2 1 PLM C4 2 0.12
6 CP2 1 PLM C5 3 0
7 CP2 1 PLM C6 4 0
8 CP2 1 PLM C7 5 0
9 CP2 1 PLM C8 6 0
10 CP2 1 PLM C9 7 0
11 CP2 1 PLM C10 8 0
12 CP2 1 PLM C11 9 0
13 CP2 1 PLM C12 10 0
14 CP2 1 PLM C13 11 0
15 CP2 1 PLM C14 12 0
16 CP2 1 PLM C15 13 0
17 CP2 1 PLM C16 14 0
18 CP2 1 PLM C17 15 0
19 CP3 1 PLM C18 16 0
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