Respected group members,
I would like to do RESP fitting on a ligand I optimized in Gaussian 09. The
output file of gaussian is a log file. I want to know if I should
antechamber for the RESP fitting or the method mentioned in AMBER ADVANCED
TUTORIAL A1 Setting up an Advanced System (including basic charge
derivation).
If I use antechamber should I run the optimization once again as mentioned
below?
antechamber -i ch3I.mol2 -fi mol2 -o gcrt.com -fo gcrt -gv 1 -ge ch3I.gesp
run Gaussian09 with gcrt.com as input
antechamber -i ch3I.gesp -fi gesp -o ch3I_resp.mol2 -fo mol2 -c resp -eq 2
We use amber 18 i our system.
Thanking you all in advance.
Sruthi
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Received on Wed Jan 15 2020 - 04:30:01 PST
