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
