Hi.
What is the problem I'm using GAMESS-US? Works perfectly for us for years.
About jaguar however, I tried it for long time and it was not reproducible.
I would have to check my old messages about who helped me on the issue, but
we tracked the error down to different atomic radii used by jaguar if I
remember it well. For some reason I didn't report it to the mail list
myself, but it is somewhere on the archives.
On the other hand, it was more than a decade ago, maybe (possibly) jaguar
already changed this.
Jones
Em 17/05/2017 06:59, "David Cerutti" <dscerutti.gmail.com> escreveu:
For yet another approach, you can use the mdgx program. See this tutorial
(need to get the webpage updated...)
http://casegroup.rutgers.edu/~cerutti/amber_web/tutorials/
advanced/tutorial28/index.php
For doing just plain old resp, you can roll with just the vacuum phase part
of the tutorial and replace lines containined "ipolq <grid file> <grid
file> <topology> <weight>" with "resp <grid file> <topology> <weight>."
This may be the most hands-on way to do it--you will have very tight
control over what goes into the fitting data, what atoms are equivalent,
and what each grid counts for.
Dave
On Wed, May 17, 2017 at 4:50 AM, Andrea Spitaleri <andrea.spitaleri.iit.it>
wrote:
> In addition,
>
> you can use NWChem using:
>
> task scf optimize property
>
> esp
>
> recalculate
>
> restraint harmonic
>
> end
>
> task esp
>
> HTH
>
> and
>
>
> On 17/05/2017 10:27, Alessandro Contini wrote:
> > Dear Jacopo,
> > actually there is not an easier way, but there is a "different" way,
> > that avoid the use of Gaussian, which is the use of the RED perl scripts
> > (supporting GAMESS, which should be available for free). Alternatively,
> > you can use the RED on line server.
> >
> > http://upjv.q4md-forcefieldtools.org/RED/
> >
> > Best regards,
> >
> > Alessandro
> >
> > Il 17/05/2017 10:11, Jacopo Sgrignani ha scritto:
> >> Dear All
> >> I would like to ask you if there are some 'easy' alternatives to
> generate
> >> resp charges with
> >> antechamber without using Gaussian.
> >>
> >> I had a look to the list but I'm not sure of the present situation
> because
> >> some messages are quite old.
> >>
> >> In our lab we have some QM packages as Jaguar, Orca and I have
> experience
> >> with Cp2k.
> >>
> >> Thanks in advance
> >>
> >> Jacopo
> >> _______________________________________________
> >> AMBER mailing list
> >> AMBER.ambermd.org
> >> http://lists.ambermd.org/mailman/listinfo/amber
> >>
> >
>
> --
> Andrea Spitaleri PhD
> Computational mOdelling of NanosCalE and bioPhysical sysTems - CONCEPT Lab
> ISTITUTO ITALIANO DI TECNOLOGIA
> Via Morego 30, 16163 - Genova, Italy
> https://iit.it/research/lines/computational-modelling-of-
> nanoscale-and-biophysical-systems
> cell: +39 3485188790
> https://iit.it/andrea-spitaleri
> ORCID: http://orcid.org/0000-0003-3012-3557
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
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Received on Wed May 17 2017 - 06:30:03 PDT
