AMBER Archive (2003)

Subject: Re: AMBER: charge method of antechamber(it's ok)

From: Junmei Wang (JWang_at_encysive.com)
Date: Mon Aug 18 2003 - 09:26:41 CDT

Unlike mopac7 or mopac8, the mopac.sh of mopac508mn may be like this:

#!/bin/csh -f
if -e $2 rm $2
$AMBERHOME/exe/mopac508mn <$1 >$2
if -e core rm core

Best

Junmei

===============================================================
Dr. Junmei Wang
Chemistry & Biophysics
Encysive Pharmaceuticals
7000 Fannin, Houston TX 77030
Tel: 713-5786649
Email: jwang_at_tbc.com
Homepage: http://sigyn.compchem.ucsf.edu/members/jmwang/index.html
===============================================================

                                                                           
             "Helios Chen"
             <p9890101_at_dec4000
             .cc.ncku.edu.tw> To
             Sent by: <amber_at_scripps.edu>
             owner-amber_at_scrip cc
             ps.edu
                                                                   Subject
                                       Re: AMBER: charge method of
             08/18/2003 08:15 antechamber(it's ok)
             AM
                                                                           
                                                                           
             Please respond to
             amber_at_scripps.edu
                                                                           
                                                                           

Thanks a lot, it's ok just now.
----- Original Message -----
From: "Helios Chen" <p9890101_at_ccmail.ncku.edu.tw>
To: <amber_at_scripps.edu>
Sent: Monday, August 18, 2003 8:39 PM
Subject: Re: AMBER: charge method of antechamber

> 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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