On Fri, May 3, 2019 at 1:17 PM Luca Codutti <
luca.codutti.oci.uni-hannover.de> wrote:
> Dear all
>
> I am trying to do some RESP analysis, and I am using GAMESS to generate
> the needed e.p. data. I am now a bit stuck: all indications tell me that
> I should use RED tools to continue with the parametrization of this
> ligand, which are impossible to download as the main site is under
> maintenance since at least December.
>
> I tried to contact their contact. email with no answer whatsoever. So I
> am wondering, do is R.E.D. still a thing? Are there any "good-procedure"
> alternatives? If so can you please point me to them?
>
RED seems to be a defunct project at this point. Years ago, they would
answer emails quickly on this list, yet the last one I can find came from
over 1 year ago. As far as I know, they also stopped releasing their code
for users to execute locally, instead requiring RED to be used through
their website when they switched from perl to Python as their
implementation language.
That said, you can use the RESP executable directly. My understanding is
that RED automated the process of creating multiple conformations and
multiple orientations, running the QM programs to get charge densities,
running the resp program, and then parsing the resulting outputs to average
the charges.
All of these steps could, of course, be done by hand (or scripted directly).
I think mdgx also has some capabilities in this regard, and I know that at
least some people still actively use it for such tasks.
HTH,
Jason
--
Jason M. Swails
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Received on Fri May 10 2019 - 12:30:03 PDT
