I am recently using the GMMX add-on in gaussview to conduct conformer search. I was using the grid search method and the progrom suggested the number of structures is 729 (See picture below). I submitted the job and it completed normally. However when I checked the log file, the "Nmin" is 496 (See picture below). I think "Nmin" should indicate the number of times of minimizations. So what I am confused about is why it is not 729?

If it's some built-in algorithms to skipping some structures, I got even smaller Nmin when I was using smaller bond resolution.


my GMMX setting

last three lines of the gmmx-log file

  • $\begingroup$ I am not familiar with GMMX, but two things come to my mind: 1. Does increasing the energy window (eg. To 100 kcal/mol) include other structures? 2. Could some structures be excluded because of symmetry (and hence redundancy?) $\endgroup$ – The_Vinz Mar 25 '20 at 20:14
  • $\begingroup$ This question may fit on the new Materials Modeling SE $\endgroup$ – Tyberius May 18 '20 at 0:47

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