[AMBER] Partial Charge with RESP (antechamber)

From: Michele Vanini <michele.vanini.student.kuleuven.be>
Date: Thu, 26 Nov 2020 17:53:57 +0000

Dear all,

I have a question regarding the partial charges calculation for a GAFF parametrization.

I have calculated them with two methods

GAUSSIAN+ resp (antechamber)

GAMESS US + resp

Using the same molecule, the same level, HF 6-31G I obtain different values.

Do you know how to fix this problem?

If you prefer I can put all the input commands.

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Received on Thu Nov 26 2020 - 10:00:04 PST
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