AMBER Archive (2005)

Subject: RE: AMBER: gaussian output file

From: Junmei Wang (jwang_at_encysive.com)
Date: Tue Feb 01 2005 - 17:03:22 CST

Hi, do you require gaussian to output ESP? You may use espgen to produce
ANTECHAMBER.ESP from gaussian output file. If you use antechamber to
generate the guassian input files (gcrt, gzmat), the default gaussian
keyword will produce ESP automatically.

Best

Junmei

Dear All,

I am new to AMBER. I am using Antechamber in Amber 8. I ran gaussian03
to generate .log file ( I am not sure if this can be used as the input
file). Then I ran

antechamber -i lysine.log -fi gout -o lysine_resp.mol2 -fo mol2 -c resp

The error message came out as

 Amber8 Module: resp
  

  Unit 10 Error on OPEN: ANTECHAMBER.ESP
  
 Amber8 Module: resp
  

  Unit 3 Error on OPEN: qout
Cannot open charge file QOUT , exit

Could anyone tell me what was wrong?

Thanks.

Eric
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu