Re: [AMBER] loading of fullerene2160

From: FyD <fyd.q4md-forcefieldtools.org>
Date: Mon, 06 Feb 2012 15:27:19 +0100

Dear Gargi Borgohain,

> I followed the tutorial for R.E.D. At first
> Ante_R.E.D. program was executed to convert pdb file to p2n file. Using
> .p2n and .log input files when I run R.E.D. the following comments appear:

Carefully check the 1st column of atom in the P2N file:
http://q4md-forcefieldtools.org/Tutorial/Tutorial-1.php#1
http://q4md-forcefieldtools.org/Tutorial/Tutorial-1.php#3
http://q4md-forcefieldtools.org/Tutorial/Tutorial-1.php#ATOM-NAME

> WARNING:
> A unique atom name column is detected
> The atom names in the PDB (& Tripos) file(s) will be incremented
>
> WARNING:
> No three atom based re-orientation found in the P2N file
> Re-orientation will be done according to the GAUSSIAN Algorithm!
>
> * Selected QM Software *
> GAUSSIAN
>
> * Software checking *
> Gaussian [ NOT FOUND ]
> resp [ NOT FOUND ]
>
> ERROR: Some program(s) cannot be executed
>
> Sir how should I proceed to get the mol2 file successfully.

You need to modify you .cshrc (or .bashrc) so that the Gaussian and
RESP programs can be found...

See http://q4md-forcefieldtools.org/RED/documentation.php
     http://q4md-forcefieldtools.org/RED/resp/

below is part of my .cshrc to use Gaussian and RESP:

# ---------------------------
setenv g09root /usr/local
source $g09root/g09/bsd/g09.login

set path = ($path /usr/local/resp-2.2)
# ---------------------------

regards, Francois



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Received on Mon Feb 06 2012 - 06:30:03 PST
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