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

From: Gustavo Seabra <gustavo.seabra.gmail.com>
Date: Thu, 10 Nov 2016 14:44:45 -0300

> Em 10 de nov de 2016, à(s) 11:07, Ruth Helena Tichauer <rhtichau.laas.fr> 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 http://archive.ambermd.org/200905/0194.html).

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

Best regards,
Gustavo.


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