Interesting molecules. Probably GAFF can model the different this molecules, however I am sure that the charges exist in literature
You could try RED server [1] to obtain the charges for the two molecules and Wolf2Pack to optimize the dihedrals if it necessary
[1]
http://q4md-forcefieldtools.org/REDS/
[2] kepler.scai.fraunhofer.de:8080/
Stefane
________________________________________
De : Ganesh Kamath [gkamath9173.gmail.com]
Envoyé : mardi 18 février 2014 15:51
À : AMBER Mailing List
Objet : Re: [AMBER] Question about force field parameters for RDX and PETN
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 - 07:30:04 PST
