Re: [AMBER] RESP fitting

From: Elvis Martis <>
Date: Wed, 15 Jan 2020 18:23:12 +0530

You can directly use the G09 log/out file in antechamber.
Your command will like this
antechamber -i XYZ.log/out (gaussian out file) -fi gout -o XYZ.prepi -fo
prepi -c resp -nc <net charge> -s 2

Best Regards

On Wed, 15 Jan 2020 at 17:59, Sruthi Sudhakar <>

> 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 -fo gcrt -gv 1 -ge ch3I.gesp
> run Gaussian09 with 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 - 05:00:02 PST
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