[gmx-users] Ambconv running
brucedray at yahoo.com
Thu Jan 3 21:54:38 CET 2008
--- Shozeb Haider <shozeb.haider at pharmacy.ac.uk>
> I am trying to use AMBCONV. However, it gives me a
> segmentation fault
> when I try to run it. I have seen that other users
> have posted a similar
> problem with the program on the mailing list. It
> seems to me that
> AMBCONV only uses older Amber formats. I have even
> generated that using
> set default oldprmtopformat on command. However I
> get the same
> segmentation fault. One user (David Evans) have
> mentioned that
> "You can generate these from new format files using
> a utility in the amber package, but they will have
> an extra (7th) digit
> on the fouth line which will cause ambconv to
> Does any one know what he means by the extra (7th)
> digit on the fourth line. Which file is he referring
> to ? The prmtop or the rst ?
> Any answers will be greatly appreciated.
I had problems with ambconv as well. I attach here a
set of changes I made in the ambconv code that got it
to run for me without segmentation faults.
Bruce D. Ray, Ph.D.
Associate Scientist, and Operations Director
402 N. Blackford St.
Indianapolis, IN 46202-3273
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