AMBER Archive (2003)

Subject: Re: AMBER: charge method of antechamber

From: Junmei Wang (JWang_at_encysive.com)
Date: Mon Aug 04 2003 - 09:39:58 CDT

Do you have mopac program installed in $AMBERHOME/exe? You may check if
ANTECHAMBER_MUL.OUT is there or not.

Junmei

                                                                           
             "Helios Chen"
             <p9890101_at_dec4000
             .cc.ncku.edu.tw> To
             Sent by: <amber_at_scripps.edu>
             owner-amber_at_scrip cc
             ps.edu
                                                                   Subject
                                       AMBER: charge method of antechamber
             08/03/2003 11:00
             PM
                                                                           
                                                                           
             Please respond to
             amber_at_scripps.edu
                                                                           
                                                                           

Dear all, I have a problem running antechamber assign atomic charges.

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.

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