Dear Amber Mailing list,
I am attempting to use a gaussian output file to generate a mol2 file with the correct information to generation force field libraries for an MD simulation. I tried the following command:
antechamber -fi gout -fo mol2 -i gaussian.log -o mol.mol2 -c resp
This invariably gives the error:
Error: cannot run "/usr/local/apps/amber/amber14//bin/espgen -o ANTECHAMBER.ESP -i gaussian.log" in resp() of charge.c properly, exit
The antechamber troubleshooting page<
http://ambermd.org/antechamber/tips.html> seems to suggest that a possible source of error is that the coordinate information from the gaussian output file may have two many digits. However the correct solution to this problem is not entirely clear. I see this error message has shown up before in the Amber archives e.g. here:
http://archive.ambermd.org/200910/0428.html
Best wishes,
Andrew
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Received on Tue Sep 15 2015 - 12:00:06 PDT
