AMBER Archive (2003)

Subject: Re: AMBER: AM1-BCC in Amber7

From: Joey Harriman (s808o_at_unb.ca)
Date: Mon Nov 10 2003 - 08:15:25 CST

I already have mopac downloaded and compiled for amber7...

-Joey

Quoting Ye Mei <ymei_at_itcc.nju.edu.cn>:

> you need download mopac and compile it.
> > Hi,
> >
> > I am trying to some AM1-BCC charge calculations in Amber7, but keep getting error
> > messages. First, do you need to calculate charges in Gaussian when you do the AM1
> > optimization (if so what method do people use)? Secondly, I am using the
> following
> > input for antechamber and getting this error:
> >
> >
> > antechamber -i LIGAND_NO_H_AM1.out -fi gout -o ligand_no_H_am1bcc.mol2 -fo mol2 -c
> bcc
> >
> > Running: /usr/local/amber7/exe/mopac.sh ANTECHAMBER_MUL.MOP ANTECHAMBER_MUL.OUT
> > Unable to find mopac charges in ANTECHAMBER_MUL.OUT
> >
> >
> > Am I using the correct input syntax in antechamber? Any advice would be greatly
> > appreciated. Thanks in advance.
> >
> > Joey
> >
> > ----------------------------------
> > Joey Harriman
> > MSc Computational Chemistry
> > University of New Brunswick
> > Room 228
> > Toole Hall
> > s808o_at_unb.ca
> > 476-6543
> > ----------------------------------
> >
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>
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----------------------------------
Joey Harriman
MSc Computational Chemistry
University of New Brunswick
Room 228
Toole Hall
s808o_at_unb.ca
476-6543
----------------------------------

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