Dear users,
I will calculate the partial charges (RESP) of a ligand. Once I get the
output file of electrostatic potential (ESP) calculation, I will use as a
input file of Antechamber that file (the output file of ESP calculation).
Unfortunately I couldnt still get "ESP output file" because I get a error
about .chk file in optimization/first step. Whereas I dont have any .chk
file of Gaussian.
Can you suggest me a tutorial including step 1 and step 2 of the following
protocol? P.S. I am using Gaussian on cluster.
Protocol:
1) Optimization of ligand using Gaussian
2) ESP calculation of ligand using Gaussian
3) Run antechamber on the output file of ESP calculation.
--
Ahmet Yıldırım
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Received on Tue Dec 09 2014 - 12:00:02 PST
