AMBER: Error while running resp.

From: praveena moldy <>
Date: Tue, 25 Jan 2005 14:24:01 +0000 (GMT)


I was trying to create the resp input file for a small system C20 from the gaussian file with the help of antechamber.

I gave the command,

antechamber -i c20.out -fi gout -o c20.mol2 -fo mol2 -c resp

Some errors like :

The ring number exceeds MAXRING, increase MAXRING and recompile the programs, exit.

The number of path atoms exceeds MAXPATHATOMNUM(15000) for atom [1] , extend the size and reallocate the memory...........
.........{which repeats for all the atoms}
Amber8 module:resp

Unit 10 error on open:ANTECHAMBER.ESP

AMBER8 Module:resp

Unit 3 Error on open: qout

and terminates with the message,

Cannot open charge file QOUT, exit.

I have increased the MAXRING found in define.h nearly to 100000 (previously it was found 1000) and recompiled, but the same error repeats in the case of MAXRING. I dont have any idea on the other error messages.

Could someone suggest an idea to recover this errors.

Thanks in advance,

Praveena. G

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Received on Tue Jan 25 2005 - 14:52:59 PST
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