Hello,
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
Yahoo! India Matrimony: Find your life partneronline.
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Tue Jan 25 2005 - 14:52:59 PST
