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 floB.com -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 floB.com 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.
Regards,
Anselm
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Received on Thu Jul 18 2019 - 06:30:02 PDT
