Thank you for your responses. I was hoping not to construct a new set of
parameters for RDX and PETN. But I guess that is what is required.
I am more worried about the bonded terms especially the dihedrals and their
transferability.
Francois, that article on nitroaromatics has various different charge
schemes for different force fields. Some schemes seem unnecessary but I
guess
it was meant for comparison sakes.
Regards,
Ganesh
On Tue, Feb 18, 2014 at 2:19 PM, FyD <fyd.q4md-forcefieldtools.org> wrote:
> Dear Ganesh,
>
> Your molecules are quite particular:
> Does GAFF handle these molecules & is the RESP model better than am1-bcc
> here?
> Better checking what is generated...
> See for instance http://pubs.acs.org/doi/abs/10.1021/ct3011002
> (although I do not understand the point in this article)
>
> R.E.D. Server provides three QM codes: GAMESS, Firefly & Gaussian...
> Different versions of Gaussian are also provided at R.E.D. Server
> Development
>
> If you use R.E.D. Server Development you can specify your own force
> field atom types (in case of you want to create new one(s)) in the
> Project.config file (MOLECULE1-ATMTYPE); You can also provide your own
> frcmod (FF parameter) file as input (frcmod.user) in the input
> archive...
>
> If you use R.E.D. Server Development you can specify the theory
> model(s) (QM) used in geometry optimization (and MEP computation); see
> the Configuration.py file...
>
> Concerning Pentaerythritol tetranitrate you might split this molecule
> into two building blocks (although the molecule is quite small);
> difficult to answer without looking at the optimized geometry(ies)...
>
> regards, Francois
>
>
> > My apologies:
> >
> > 1) RDX cyclotrimethylenetrinitramine: These are nitramines and energetic
> > materials. http://en.wikipedia.org/wiki/RDX
> > 2) PETN Pentaerythritol tetranitrate
> > http://en.wikipedia.org/wiki/Pentaerythritol_tetranitrate
> >
> > thanks,
> > ganesh
> >
> > On Tue, Feb 18, 2014 at 8:30 AM, ABEL Stephane 175950
> > <Stephane.ABEL.cea.fr>wrote:
> >
> >> Hello
> >>
> >> We don't know ... What are RDX and PETN?
> >>
> >> Stephane
> >>
> >> --------
> >> Stéphane Abel, PhD
> >> CEA Saclay DSV/IbItec-S/SB2SM & CNRS UMR 8221
> >> Bat 528 Door 138C
> >> Gif-sur-Yvette, F-91191 FRANCE
> >> Phone (portable) : +33 6 49 37 70 60
> >> ________________________________________
> >> De : Ganesh Kamath [gkamath9173.gmail.com]
> >> Envoyé : mardi 18 février 2014 15:23
> >> À : AMBER Mailing List
> >> Objet : [AMBER] Question about force field parameters for RDX and PETN
> >>
> >> Hi AMBER Folks,
> >>
> >> Is there a good set of parameters in GAFF for RDX and PETN. Could
> someone
> >> point it out to me please.
> >>
> >> I appreciate the time and help.
> >>
> >> Regards,
> >> Ganesh
>
>
>
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Received on Tue Feb 18 2014 - 14:00:03 PST
