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

From: Dr. Anselm Horn <>
Date: Thu, 18 Jul 2019 15:24:54 +0200

Am 18.07.2019 um 14:22 schrieb David A Case:
> 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.)

A short additional note:

However, when looking at the structure I noticed that the total charge
of the system is most probably not 0, and thus should be specified
explicitely in the antechamber invocation, in order to create a Gaussian
input for the correct electronic configuration.



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Received on Thu Jul 18 2019 - 06:30:02 PDT
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