Dear Karl,
> So, we went into define.h under the $AMBERHOME/src/antechamber and
> modified the file to read:
> # define MAXCHAR 512 /* hamilton mod from 256 */
> # define MAXATOM 1024 /* hamilton mod from 256 */
> # define MAXBOND 2048 /* hamilton mod from 512 */
> # define MAXRING 4096 /* hamilton mod from 1000 */
>
> After we recompile the program, we get the same error message. We
> know for a fact that we do not have more than 4096 rings, in fact we
> only have 168 atoms.
First up, are you certain you are using the newest compiled executable?,
check the date of the file referenced by 'which antechamber' just to be
sure. Also, try doing a 'make clean' in the antechamber src directory and
then compiling it.
If you are still getting the problem and are sure you are using the file
with the correct definitions then if you can email me directly your input
files and the command line options you are using I'll try running it through
a debugger and see if I can work out why it is still giving the error
message.
All the best
Ross
/\
\/
|\oss Walker
| Department of Molecular Biology TPC15 |
| The Scripps Research Institute |
| Tel:- +1 858 784 8889 | EMail:- ross.rosswalker.co.uk |
|
http://www.rosswalker.co.uk/ | PGP Key available on request |
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Received on Tue Sep 21 2004 - 20:53:01 PDT
