[gmx-users] Ambconv running

[Bruce Ray]

--- Shozeb Haider <shozeb.haider at pharmacy.ac.uk>
wrote:

> 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
> crash."
> 
> 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
NMR Center
IUPUI
Physics Dept.
402 N. Blackford St.
Indianapolis, IN  46202-3273


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