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  2. DP4 instructions: step 2

    https://www-jmg.ch.cam.ac.uk/tools/nmr/DP4/step2.html
    30 Sep 2010: For example:. 200.5(C1), 45.5(C2), 14.8(C3), 16.4 (C4). The assignments (in brackets) tell the program which experimental shifts it may match up with which calculated

  3. 8) Appendices

    https://www-jmg.ch.cam.ac.uk/cil/SGTL/xed/xa1_br.html
    8 Nov 2010: The minimiser should terminate before 200 iterations Note down the ENERGY [18kcals/mole or so?] look at the various energy contributions from bond angle, vdW etc.

  4. CONFORMATION HUNTER: (see Appendix4) The hunter takes the screen ...

    https://www-jmg.ch.cam.ac.uk/cil/SGTL/xed/xbk6_ch.html
    8 Nov 2010: For a serious investigation, 200 twist randomisations are recommended. The default is set lower because we usually want a representative set of conformations rather than many similar structures close to the

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