Dear amber users,
When I run espgen command,
$AMBERHOME/exe/espgen -i SP_out -o cargas.esp
I get
the following error.
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
Other times, I also got this type of errors, but my *.esp file was created, but this time it is not created. I have created different versions of amber (8, 11, and 12 - in version 12 I got a different error: espgen cannot deal with Gaussian 09 log file, please generate Gaussian 09 ESP file using iop(6/50=1) and rerun espgen)
My system has 180 atoms.
I have seen in some related posts that these messages were only informative, so which could be the problem for not obtaining a *esp file?
Any help will be appreciated!
Thanks a lot in advance.
Best wishes,
Dr. Rebeca Garcia
Santiago de Compostela University
Spain
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Received on Thu Oct 11 2012 - 06:00:04 PDT
