Re: [AMBER] Missing dispersion parameters for Mg2+ in QM/MM MD with DFTB

From: Gustavo Seabra <>
Date: Thu, 10 Nov 2016 14:44:45 -0300

> Em 10 de nov de 2016, à(s) 11:07, Ruth Helena Tichauer <> escreveu:
> […]

> So if I understand it correctly, dispersion corrections are available for C, N, O, H, P, S only.

That is correct.

> So I was wondering if I’m missing something such that it is generating this error or if there is a way to generate such parameters for Mg ion that I could include in the dispersion file (as suggested in the following thread by Gustavo Seabra

Yes, in principle you could try generating those parameters yourself, then adding them in the file.

Best regards,

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Received on Thu Nov 10 2016 - 10:00:02 PST
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