I believe H++ is closed code, just online. However, Propka is available
offline: https://github.com/jensengroup/propka
Adrian
On 5/22/25 11:50 PM, David A Case via AMBER wrote:
> [External Email]
>
> On Thu, May 22, 2025, Jenny 148 via AMBER wrote:
>>
>> 2. How to predict the protonation states? I am aware of the H++
>> server. But
>> I wonder if there is someway without uploading our unpublished structure
>> into the server.
>
> The pdb2pqr program will also perform this task, and is included with
> AmberTools -- see Section 13.6 of the Amber 2025 Reference Manual.
> You can
> run this on your local machine -- no web server is needed.
>
> [I actually don't know -- perhaps I should -- whether H++ can be run in
> such a fashion. Others on the list may have suggestions here.]
>
> ....dac
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
Dr. Adrian E. Roitberg
Frank E. Harris Professor
Department of Chemistry
University of Florida
roitberg.ufl.edu
352-392-6972
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri May 23 2025 - 06:30:03 PDT
