Hi David,
I tried the test and it did not work properly (I'm using AMBER8). After
the running antechamber I have this error:
$AMBERHOME/exe/antechamber -i tp.log -fi gout -o tp.resp.prepi -fo prepi
-c resp -s 2
Running: $AMBERHOME/exe/bondtype -i ANTECHAMBER_BOND_TYPE.AC0 -o
ANTECHAMBER_BOND_TYPE.AC -f ac -j full
Running: $AMBERHOME/exe/atomtype -i ANTECHAMBER_AC.AC0 -o
ANTECHAMBER_AC.AC -p gaff
Running: $AMBERHOME/exe/espgen -o ANTECHAMBER.ESP -i tp.log
Running: $AMBERHOME/exe/respgen -i ANTECHAMBER_RESP.AC -o
ANTECHAMBER_RESP1.IN -f resp1
Running: $AMBERHOME/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
Amber8 Module: resp
forrtl: severe (24): end-of-file during read, unit 5, file
/home/bioinfp/sergeys/AmberMy/RESP/Test/ANTECHAMBER_RESP1.IN
Image PC Routine Line Source
resp 080A5A5A Unknown Unknown Unknown
resp 080A48B9 Unknown Unknown Unknown
resp 08085E45 Unknown Unknown Unknown
resp 0805C58E Unknown Unknown Unknown
resp 0805C2BE Unknown Unknown Unknown
resp 0806A01C Unknown Unknown Unknown
resp 08049F79 Unknown Unknown Unknown
resp 08049DA9 Unknown Unknown Unknown
resp 08049C35 Unknown Unknown Unknown
libc.so.6 003A0DE3 Unknown Unknown Unknown
resp 08049B71 Unknown Unknown Unknown
resp -O -i ANTECHAMBER_RESP2.IN -o ANTECHAMBER_RESP2.OUT -e
ANTECHAMBER.ESP -q qout -t QOUT
Amber8 Module: resp
forrtl: severe (24): end-of-file during read, unit 5, file
/home/bioinfp/sergeys/AmberMy/RESP/Test/ANTECHAMBER_RESP2.IN
Image PC Routine Line Source
resp 080A5A5A Unknown Unknown Unknown
resp 080A48B9 Unknown Unknown Unknown
resp 08085E45 Unknown Unknown Unknown
resp 0805C58E Unknown Unknown Unknown
resp 0805C2BE Unknown Unknown Unknown
resp 0806A01C Unknown Unknown Unknown
resp 08049F79 Unknown Unknown Unknown
resp 08049DA9 Unknown Unknown Unknown
resp 08049C35 Unknown Unknown Unknown
libc.so.6 003A0DE3 Unknown Unknown Unknown
resp 08049B71 Unknown Unknown Unknown
Cannot open charge file QOUT , exit
It seems like ANTECHAMBER_RESP1.IN and ANTECHAMBER_RESP2.IN are created
empty, while ANTECHAMBER.ESP looks to be OK.
Thank you very much!
Sergey
David A. Case wrote:
> On Tue, Jul 17, 2007, Sergey Samsonov wrote:
>
>> Trying RESP I faced another problem (it was already mentioned in the
>> mailing list but no really helpful answer was given,
>> http://archive.ambermd.org/200502/0017.html).
>> When I try to produce the prepin file using antechamber by:
>>
>> antechamber -i name.log -fi gout -o name.prepi -fo prepi -c resp -s 2
>>
>> I receive the error:
>>
>> 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
>>
>
> Can you run the resp test cases, e.g. amber9/test/antechamber/tp/Run.tp_resp?
> If that works, you can try to track down the differences between what you are
> doing and what is in the test case.
>
> ...good luck...dac
>
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Received on Wed Jul 18 2007 - 06:07:45 PDT
