Re: [AMBER] parmchk2 issue

From: David A Case <>
Date: Tue, 16 Aug 2016 08:09:37 -0400

On Tue, Aug 16, 2016, Hannes Loeffler wrote:

> $AMBERHOME/dat/leap/parm/GLYCAM_06j.dat. I would expect to be able to
> tell parmchk2 that it should not bother with some types that are in
> some other database it can read.

As you found out, parmchk2 expects all atom types to be in PARMCHK.DAT.

> I thought this is what the -p switch
> is for and this seems to work with parmchk, and parmchk2 in amber12 (not
> sure what exact version I have here). Something has changed since
> then and this looks like a bug to me.

Can you construct a test case that works in amber12 but not in AmberTools16?

It's true that we don't have a test case, an example, or a description of what
the "-p" flag is supposed to be used for. cc-ing again to Junmei, but it
doesn't look like he is following this email thread.


AMBER mailing list
Received on Tue Aug 16 2016 - 05:30:04 PDT
Custom Search