Hi,
I am trying to obtain RESP charges for some molecules. All of them is not
included in GAFF so I am not able to use "antechamber". I tried to apply
this tutorial
http://ambermd.org/tutorials/advanced/tutorial1/section1.htm .
I used espgen instead of readit.f/esp.sh and then I obtained *.dat file
succesfully for my molecule but I locked when I tried to obtain *.qin file.
I tried to run RESP without *.qin file but it gave error and stopped.
(Note: I can't use servers on the web because our instution refuses to use
server in phd thesis).
So, how can i perform this? Any suggestions?
Best regards...
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Received on Wed Feb 06 2019 - 06:00:06 PST
