Dear Amber Community,
I'm trying to use antechamber to generate RESP charges for protonated
adenine using an input generated by Gaussian. The antechamber run is fairly
quick on the command line, but I keep getting these messages for the given
steps:
*Running: /home/software/rhel6/med//amber-bjg/11.0-mpi/bin/bondtype -j full
-i ANTECHAMBER_BOND_TYPE.AC0 -o ANTECHAMBER_BOND_TYPE.AC -f ac*
*
*
*Info: Bond types are assigned for valence state 1 with penalty of 1*
...
*Running: /home/software/rhel6/med//amber-bjg/11.0-mpi/bin/espgen -o
ANTECHAMBER.ESP -i RAP_N9methyl_KamaliTry2_modified.out*
*
*
*Info: the number of the ESP exceeds the MAXESP(20000),extend the size and
reallocate the memory automatically*
*Info: the number of the ESP exceeds the MAXESP(30000),extend the size and
reallocate the memory automatically*
*Info: the number of the ESP exceeds the MAXESP(40000),extend the size and
reallocate the memory automatically*
*Info: the number of the ESP exceeds the MAXESP(50000),extend the size and
reallocate the memory automatically*
All other steps run without problem, and both the
ANTECHAMBER_BOND_TYPE.ACand ANTECHAMBER.ESP files are generated.
On another thread discussing similar messages, Dr. Case suggested to the
user that everything should be fine as long as the output files don't have
"any obvious error." I'm wondering how I can assess whether the files have
errors in them or not?
Thank you all in advance; any help is much appreciated!
Kamali Sripathi
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Received on Mon Jun 17 2013 - 05:30:02 PDT
