Re: Missing Parameters For H3O+

From: Victor Kwan (vkwan8_at_uwo.ca)
Date: Tue Jan 23 2018 - 22:16:11 CST

Hi Ahmed,

For the topology file, read:
http://www.ks.uiuc.edu/Training/Tutorials/namd/namd-tutorial-unix-html/node24.html

VK

On 23/01/2018 11:03 PM, Victor Kwan wrote:
>
> 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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