Thanks for the topology. The issue has been found and fixed on GitHub:
https://github.com/Amber-MD/cpptraj/pull/872
The fixed version is 5.0.1. Try it and let me know if it works for you.
-Dan
On Thu, Jan 21, 2021 at 10:19 AM Daniel Roe <daniel.r.roe.gmail.com> wrote:
>
> Hi,
>
> Can you send me the topology file off-list so I can replicate the error? Thanks.
>
> -Dan
>
> On Thu, Jan 21, 2021 at 10:15 AM Stejskal, Lenka
> <lenka.stejskal.15.ucl.ac.uk> wrote:
> >
> >
> > Hi, I am having issue with topology file reading in cpptraj. I had the CMAP issue reported previously: http://archive.ambermd.org/202012/0257.html<https://eur01.safelinks.protection.outlook.com/?url=http%3A%2F%2Farchive.ambermd.org%2F202012%2F0257.html&data=04%7C01%7C%7Cf383af2e807f4e9ec14d08d8bdefead3%7C1faf88fea9984c5b93c9210a11d9a5c2%7C0%7C0%7C637468185431308783%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C1000&sdata=siDuZb85C29nPtgI4PMECN7Qsghb701fpSVtwzqAXSc%3D&reserved=0>
> >
> > I have used the latest version of cpptraj and it crashes:
> >
> > parm step5_input.parm7
> > parm step5_input.parm7
> > Reading 'step5_input.parm7' as Amber Topology
> > CHAMBER topology:
> > CHARMM36 All-atom Force Field
> > terminate called after throwing an instance of 'BadConversion'
> > what():convertToInteger("IO.")
> > Abort (core dumped)
> >
> >
> > Thank you,
> >
> > Lenka
> > _______________________________________________
> > AMBER mailing list
> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
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Received on Fri Jan 22 2021 - 09:30:02 PST
