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phone: +
;> pcoupltyp? Am I right with semiisotropic options?
> >>>
> >>>
> >>> Respectfully,
> >>> Iman Ahmadabadi
> >>>
> >>
> >>
> >>
> >> --
> >> Iman Ahmadabadi
> >>
> >> Sharif
something
> like this or i have blundered somewhere?
>
> Will be happy to share input files if it helps.
>
> Thanks and Regards
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These two sets of units are
> incommensurate, yes?
>
>
>
> On Wed, May 18, 2016 at 4:29 PM, André Farias de Moura <mo...@ufscar.br>
> wrote:
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> > Hi Barret,
> >
> > It looks like you just have to make the proper conversion of units (eV to
> >
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>
> On Wed, Mar 2, 2016 at 4:32 PM, André Farias de Moura <mo...@ufscar.br>
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> > in a nutshell: you need to compute the velocity autocorrelation function
> > and then its Fourier transform.
> >
> > you should mind about proper sampling of velocitie
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attached to a neighboring H2O
molecule, which now has 3 identical H atoms, and then looses one of them to
another neighboring H2O molecule and so on.
I'm still testing it, but DFTB should do the trick as well.
On Mon, Sep 21, 2015 at 11:36 PM, André Farias de Moura <mo...@ufscar.br>
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lem with the potential?
>
> Thanks again.
>
> Best regards
>
> Andreas
>
>
> On Wed, Sep 16, 2015 at 23:33, André Farias de Moura wrote:
>
> you should edit your topology file (either top or itp) to include explicit
>> charges to each atom.
>>
>>
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knowledge GROMACS does not have such a
tool.
So I suppose they write their own code.
Here is the link of the paper:
http://pubs.acs.org/doi/abs/10.1021/jp803661f
2015-08-04 21:30 GMT+08:00 André Farias de Moura mo...@ufscar.br:
Dear Zhenyu,
I would be careful with the choice of words: you
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, for example)?
2015-07-27 23:06 GMT+08:00 André Farias de Moura mo...@ufscar.br:
RDF may behave just like that (slowly growing from 0 to 1 without peaks),
meaning that you have a pair of sites without significant structure
besides
the excluded volume in the region where RDF 1.
for instance
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are additive, but this is not the
same as decomposable!
Mark
On Wed, May 27, 2015 at 2:52 PM André Farias de Moura mo...@ufscar.br
wrote:
Raja,
just guessing, based on the few informations you posted: if the local
dipole moments of these groups are parallel to each other, interaction
or
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:34 AM, Kester Wong kester2...@ibs.re.kr wrote:
Hi Andre,
Thank you for your input.
*보낸사람* : André Farias de Moura mo...@ufscar.br
*받는사람* : Discussion list for GROMACS us gmx-us...@gromacs.org
*받은날짜* : 2015년 1월 8일(목) 22:05:39
*제목* : Re: [gmx-users] RDF plot with large g(r) values
RDF
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%, and water freezing
appears in all cases. Any suggestion to avoid freezing in these
simulations?
thank you again for your help,
Ramon Reigada
University of Barcelona
reig...@ub.edu
El 29/10/2014, a las 15:05, André Farias de Moura escribió:
Dear Ramon,
we did something like
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Prof. Dr. André Farias de Moura
Department of Chemistry
Federal University of São Carlos
São Carlos - Brazil
phone: +55-16-3351-8090
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Prof. Dr. André Farias de Moura
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Prof. Dr. André Farias de Moura
Department of Chemistry
Federal University of São Carlos
São Carlos - Brazil
phone: +55-16-3351
to gmx-users-requ...@gromacs.org.
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Prof. Dr. André Farias de Moura
Department of Chemistry
Federal University of São Carlos
São Carlos - Brazil
phone: +55-16-3351-8090
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Gromacs Users mailing list
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Prof. Dr. André Farias de Moura
Department of Chemistry
Federal University of São Carlos
São Carlos - Brazil
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