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selimsami / qforce

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Use white space to delimit the space between parameters of the dihedral #24

Closed xiki-tempula closed 2 years ago

xiki-tempula commented 2 years ago

I got a case where during dihedral fitting, the Gromacs complain about 

ERROR 1 [file start_qforce.itp, line 211]:
  Incorrect number of parameters - found 5, expected 6 or 12 for
  Ryckaert-Bell. (after the function type).

Then I go to the topology file and see

; flexible dihedrals 
;   ai    aj    ak    al     f         c0         c1         c2         c3         c4         c5
     4     1     2     5     3-1709495.083 176801.341-2978144.451-155163.4584810154.416 -48007.179
     3     1     2     5     3-1710086.484-468573.252-746894.600 585004.0091104581.403 -57876.573
     1     2     5    10     3 -76256.092  68144.009 177037.976-250971.352-179383.273 184107.418
     1     2     5    11     3 -75363.665  46734.959  43046.945   -536.811 100235.507-163505.199

This is the step00 of the fitting so I think the numbers could have a problem.

I think one could do two things.

selimsami commented 2 years ago

It looks like your dihedral fitting exploded. Best to see why this happened rather than trying to fix the error. This will not converge to a reasonable value even if you fix the GROMACS error.

Keep in mind that this is step00 of the current iteration, so probably something went wrong in the previous iterations.

selimsami commented 2 years ago

This should be fixed with the latest commit