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 - 12:30:03 PST
