AMBER: A Question about RESP

From: :::: <hiro.tsailun.chem.ntnu.edu.tw>
Date: Sat, 6 Mar 2004 20:39:22 +0800

Hi all,
   I am going to create a new type of residue to run MD. Antechamber is the only tool I can use so far in Amber 7. However, when I type the following command:

   antechamber -i new.out -fi gout -o new.prepin -fo prepi -s 2 -nc -2 -at amber -c resp
(new.out is the output file created by Gaussain 98, single point calculation)

The responce which Amber showed me was:

   Running: /usr/local/amber7/exe/espgen -o ANTECHAMBER.ESP -i new.out
   Running: /usr/local/amber7/exe/respgen -i ANTECHAMBER_RESP.AC -o ANTECHAMBER_RESP1.IN -f resp1
   Running: /usr/local/amber7/exe/respgen -i ANTECHAMBER_RESP.AC -o ANTECHAMBER_RESP2.IN -f resp2
   Running: resp -O -i ANTECHAMBER_RESP1.IN -o ANTECHAMBER_RESP1.OUT -e ANTECHAMBER.ESP -t qout
     Unit 5 Error on OPEN: ANTECHAMBER_RESP1.IN
   resp -O -i ANTECHAMBER_RESP2.IN -o ANTECHAMBER_RESP2.OUT -e ANTECHAMBER.ESP -q qout -t QOUT
     Unit 5 Error on OPEN: ANTECHAMBER_RESP2.IN
   Cannot open QOUT , exit

   I checked the process step by step and when I execute espgen, there was nothing happened. No messages and no output files. But it's OK to run respgen. Could someone understand what's going on and tell me how I can run ANTECHAMBER correctly. Thanks.

Ming-Hsun Ho


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Received on Sat Mar 06 2004 - 12:53:01 PST
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