Re: [AMBER] CHAMBER: problem with water and swissparam generated ligand

From: Jason Swails <>
Date: Tue, 16 Sep 2014 15:20:12 -0400

On Tue, 2014-09-16 at 18:33 +0000, Eric Lang wrote:
> Hi Sarah,
> Thanks a lot for the suggestion.
> Since the -xpsf flag can be used for the XPLOR format, I think it is not anymore required to add that line.
> Nevertheless I gave it a try, but unfortunately it did not work.

Can you try the latest version of ParmEd. The fact that it says "could
not assign parameters" or something means that there is probably
something wrong with your files.

I have hopefully improved the error messages now so that if ParmEd has
this kind of problem again it will spit out what _actually_ went wrong.

Can you try updating ParmEd from the github repository and run it again?
I haven't done anything that will make it "work" (since I suspect
there's some kind of problem with your input or files), but it should
hopefully provide a lot more help hunting down the root cause.


Jason M. Swails
Rutgers University
Postdoctoral Researcher
AMBER mailing list
Received on Tue Sep 16 2014 - 12:30:02 PDT
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