[gmx-users] Ambconv running
leafyoung at yahoo.com
Thu Dec 6 02:37:45 CET 2007
you shall use AMBER's
new2oldparm < new > old
to get the old format file.
I remember that David Mobley has another ambconv script on his website
(http://www.alchemistry.org/) but it is not accessible right now.
On 12/6/2007 3:52 AM, Shozeb Haider 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.
> Best wishes
> Shozeb Haider The London School of Pharmacy
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