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