[AMBER] RESP at antechamber

From: juan roman <juan.roman.sosa.gmail.com>
Date: Mon, 1 Nov 2010 21:16:55 -0700

Hi all,

I am trying to get RESP charges for a substrate (chorismate). I am using
Ambertools 10.
According to a previous post (
http://structbio.vanderbilt.edu/archives/amber-archive/2002/0344.php) , I
should do :

1) antechamber -i name.pdb -fi pdb -o name.com -fo gcart

2) g98 < name.com > name.log

3) antechamber -i name.log -fi gout -o name.prepi -fo prepi \
          -c resp -s 2

I tried using these commands,but the first one didn't generate the
name.comfile. I only got these files ( which I attach to this e-mail)

ATOMTYPE.INF
ANTECHAMBER_AC.AC
ANTECHAMBER_AC.AC0
ANTECHAMBER_BOND_TYPE.AC
ANTECHAMBER_BOND_TYPE.AC0

Does anyone know what I could be doing wrong?

In addition, instead of using Gaussian I will use Jaguar. Could anyone tell
me what type of calculation I have to carry out using the name.com file ?

Thanks in advance.
Best,

Juan Roman


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Received on Mon Nov 01 2010 - 21:30:03 PDT
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