AMBER Archive (2003)

Subject: Re: AMBER: charge method of antechamber

From: Helios Chen (p9890101_at_dec4000.cc.ncku.edu.tw)
Date: Mon Aug 18 2003 - 07:39:18 CDT

Hi, I download the MOPAC 5.09mn through "Don Truhlar's homepage".
Everything is o.k when I execute the test shell script testsuite.sh. But
there is same error messages as follows "Unable to find mopac charges in
ANTECHAMBER_MUL.OUT" when I complier the antechamber program, i.e.,
"antechamber -i $AMBERHOME/test/antechamber/tp/tp.pd -fi pdb -o
tp.prepin -fo prepi -c bcc". Could you show me the "mopac.sh" file, I think
there is some path set wrong in this file. Thanks a lot.

----- Original Message -----
From: "David A. Case" <case_at_scripps.edu>
To: <amber_at_scripps.edu>
Sent: Tuesday, August 05, 2003 1:24 PM
Subject: Re: AMBER: charge method of antechamber

> On Mon, Aug 04, 2003, Helios Chen wrote:
> >
> > I have succesfully compiled for file conversions, i.e.
> > antechamber -i $AMBERHOME/test/antechamber/tp/tp.pd -fi pdb -o
tp.prepin -fo
> > prepi.
> >
> > But there is some wrong message as follows "Unable to find mopac charges
in
> > ANTECHAMBER_MUL.OUT" when I applied the "-c bcc" charged method to add
> > charges. However it can work by using other charged method "-c gas",
can
> > anyone help me on this? Thanks in advance.
>
> Look at the ANTECHAMBER_MUL.OUT file to see if you can see what went
wrong;
> (this is the output from the mopac run). If you don't have such a file,
> make sure you have a working mopac -- see item (4) on p. 8 of the Users'
> Manual.
>
> ..hope this helps...dac
>

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