Re: [AMBER] How to prepare correct gaussian input for RESP charge calculation?

From: David A Case <>
Date: Thu, 18 Jul 2019 08:22:51 -0400

On Wed, Jul 17, 2019, Sadaf Rani wrote:

>antechamber -i floB.mol2 -fi pdb -o -fo gcrt

First, use "-fi mol2" since your input file is mol2, not pdb.

Second, consider the messages from acdoctor, but if you are convinced
your structure is correct, add "-dr no" to turn off the acdoctor checks.

With those changes, I get a file that looks OK (didn't actually
run it with Gaussian, however.)


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Received on Thu Jul 18 2019 - 05:30:05 PDT
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