Re: [AMBER] antechamber

From: David A Case <>
Date: Mon, 19 Nov 2018 08:27:18 -0500

On Mon, Nov 19, 2018, soukaina louerdi wrote:
>I am trying to use Antechamber to generate a partial charge of PCBM
>molecule ( C72H14O2) with the command :
>$AMBERHOME/bin/antechamber -i pcbm1.pdb -fi pdb -o pcbm.mol2 -fo mol2 -c
>bcc -s 2 -j 5

As I noted in an earlier email, you job completes fine for me. What
version of AmberTools are you using? What happens if you just use the
default value for "-j"? Or even smaller values.

I bucky-ball indeed has tons of rings, so the code can get lost trying
to track them. But until we can reproduce the problem, it will be hard
to solve.


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Received on Mon Nov 19 2018 - 05:30:03 PST
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