Re: Missing Parameters For H3O+

From: Victor Kwan (vkwan8_at_uwo.ca)
Date: Tue Jan 23 2018 - 22:03:20 CST

Hi Ahmed,

Mixing parameters from different force fields are not recommended
(unless you can justify it physically). That said, you can extract the
H3O+ parameters from AMBER, and add it to your charmm parameter file.

Regards,

VK

On 23/01/2018 1:13 PM, Ahmad Kiani wrote:
> Dear NAMD users
>
> I'm trying to put some hydronium ions in my water box butI didn't find
> any toppalogy or parameter file for this ion. I know that people are
> using Baaden’s parameters in Amber but I’m using CHARMM. Do you know
> how can I build psf file forH3O+to use it in NAMD?
>
> Regards
> Ahmad

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