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alanwilter / acpype

OFFICIAL: AnteChamber PYthon Parser interfacE
https://alanwilter.github.io/acpype/
GNU General Public License v3.0
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Atomtype IP not found #22

Closed dvdvbrn closed 3 years ago

dvdvbrn commented 3 years ago

Hello,

I am using ACPYPE v. 2020-10-24T12:16:34CEST to convert Amber topology containing Na+/Cl- ions into GMX topology. Upon running grompp I receive error:

ERROR 1 [file try1_GMX.top, line 19895]: Atomtype IP not found

When I go to the line 19895 it looks like this:

[ atoms ] ; id_ at type res nr residu name at name cg nr charge mass 1 IP 1 NA+ NA+ 1 1 22.9898

Question: what did go wrong? Is this something with my files, or with my current version installation?

Thanks!!!

alanwilter commented 3 years ago

Thanks for spotting this, it's legacy code and I think I have rooted out the problem, however, I need to test. Could you send you input files so I can try here, use my email please alanwilter _at_ gmail _dot_ com.

alanwilter commented 3 years ago

Fixed