AMBER Archive (2007)

Subject: AMBER: RESP charge generation

From: Neelanjana Sengupta (senguptan_at_gmail.com)
Date: Sat Jul 07 2007 - 18:08:07 CDT

Hi,

I am trying to use antechamber to generate RESP charges for my un-natural
peptide. I use Gaussian to create a .log file after some energy optimization
(I use an initial pdb file for the peptide). On doing this:

$ACHOME/antechamber -i peptide.log -fi gout -o peptide.prepi -fo prepi -c
resp -s 2

it runs for 5 steps, before stopping with this error:

Unit 10 Error on OPEN: ANTECHAMBER.ESP

Error: cannot run "resp -O -i ANTECHAMBER_RESP1.IN -o ANTECHAMBER_RESP1.OUT
-e ANTECHAMBER.ESP -t qout" in resp() of charge.c properly, exit

The files in capitals were however created in the previous steps. Could you
please point out what's needed to be here?

Thanks and regards,
Neelanjana 

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