Re: Problem with the cross term of C NH1 CT1 C NH1 CT1 C NH1

From: Pardis Tabaee (
Date: Fri May 06 2016 - 08:05:10 CDT


I find that either you can get the latest parameter and topology files as somebody else mentioned e.g. from this website; example if you used the topology of the '36 series', i.e. top_36all...inp then you would need to use the corresponding "36" parameter file, e.g. par_all36...inp.

Or, if sometimes it still might not work, then it might be because the crossterms are written at the end of the psf file, so one is to remove that last line.

E.g. in the last line of your psf file you could find the crossterms:

1 !NCRTERM: cross-terms
      1 2 3 4 5 6 ...

If you remove those two lines and then save the file, then it will work.

hope this helps!


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