[gmx-users] Fwd: Re: Frequency dependent dielectric constant
Bharat Sharma
bharatsolbridge at gmail.com
Tue Nov 11 16:17:53 CET 2014
Hello,
I have managed to get dielectric constant. But it gives for very high
frequency range. I am interested in low frequency range (typically less
than 1000 GHz). How do I control range of frequency while calling
g_dielectric function?
Thank you.
Bharat
On Thu, Nov 6, 2014 at 4:44 PM, David van der Spoel <spoel at xray.bmc.uu.se>
wrote:
> On 2014-11-06 22:28, David van der Spoel wrote:
>
>>
>>
>>
>> -------- Original Message --------
>> Subject: Re: [gmx-users] Frequency dependent dielectric constant
>> Date: Thu, 6 Nov 2014 16:23:34 -0500
>> From: Bharat Sharma <bharatsolbridge at gmail.com>
>> To: spoel at xray.bmc.uu.se
>>
>>
>>
>> Hello Professor David,
>> Sorry for sending you a private email.
>> Thank you for your reply on forum. Is it possible to use external dipole
>> moment file which has" t Mx My Mz " data to calculate autocorrelation
>> function which is defined as phi (t) = <M(t). M(o)>/ <M(0)>^2.
>> Autocorrelation file is necessary to use g_dielectric function.
>>
>> Looks like you have not run
> gmx dielectric -h
> You need the acf which you can produce using gmx dipoles
>
>
> Thank you.
>>
>> Sincerely,
>> Bharat Sharma
>>
>> I have a file like this.
>>
>> 1 -18.4054002593869 -8.63550624406573 13.1822307410726
>> 2 -16.3448281386543 -9.26825538523777 12.6970594193942
>> 3 -16.2122319636283 -9.584079278168 10.1880749346946
>> 4 -16.8000261232119 -9.3544161158981 9.292811661397
>> 5 -16.9675609841484 -8.06386828149236 9.04336117783739
>> 6 -16.705420659386 -8.15253302392368 6.35375835558321
>> 7 -16.3482274903309 -7.42833201686778 2.40403368273462
>> 8 -17.6089611732605 -6.58105246244449 1.01933331769956
>> 9 -19.1340573022822 -7.31608247201016 1.0593505375146
>> 10 -18.8898972984193 -8.50162965184524 -0.390241915321422
>> 11 -17.3201971209895 -8.88827721892198 -2.91666461388975
>> 12 -17.9697387584415 -10.3820791259894 -3.09327709524195
>> 13 -19.4150366450719 -12.5922697307389 -1.76640044899152
>> 14 -17.2192770802751 -12.719093017379 -1.76633521518987
>> 15 -13.9887596873511 -11.6333686786579 -2.53760673124873
>> 16 -15.631174760539 -11.8671822022606 -1.04251159658716
>> 17 -19.7752453695527 -13.1793702340658 0.669842005269544
>> 18 -20.5031312769212 -12.8221354246758 1.7010916111
>> 19 -20.1714747689171 -11.5235359847683 3.12874014505405
>> 20 -23.4993319248317 -11.1069526872016 5.40262656219366
>> 21 -26.9810468267155 -10.3960073112131 6.66596873251908
>> 22 -25.2970021256126 -8.26285916407095 6.85639239972755
>> 23 -22.3727114023644 -7.29618209094124 7.96149529066325
>> 24 -22.8378886264605 -7.94207228198017 9.4631219697683
>> 25 -23.9479347882939 -8.18332794071831 8.90226933404197
>> 26 -23.4431023794441 -8.57868882479158 7.48452761101869
>> 27 -23.8923601075312 -9.80575680710948 7.74832733959732
>> 28 -26.2650526524463 -11.6213772988559 7.80737869303804
>> 29 -28.726262739164 -11.5765264683748 3.98968339600384
>> 30 -28.8118374367959 -10.5568670286443 1.98998557532743
>>
>>
>>
>> On Thu, Nov 6, 2014 at 2:08 PM, David van der Spoel
>> <spoel at xray.bmc.uu.se <mailto:spoel at xray.bmc.uu.se>> wrote:
>>
>> On 2014-11-06 19:33, Bharat Sharma wrote:
>>
>> Hello,
>>
>> It's a friendly reminder if someone knows how to calculate.
>> Please let me
>> know.
>>
>> g_dielectric.
>>
>>
>> Thank you.
>>
>> Bharat
>>
>>
>>
>> --
>> David van der Spoel, Ph.D., Professor of Biology
>> Dept. of Cell & Molec. Biol., Uppsala University.
>> Box 596, 75124 Uppsala, Sweden. Phone: +46184714205
>> <tel:%2B46184714205>.
>> spoel at xray.bmc.uu.se <mailto:spoel at xray.bmc.uu.se>
>> http://folding.bmc.uu.se
>> --
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>
> --
> David van der Spoel, Ph.D., Professor of Biology
> Dept. of Cell & Molec. Biol., Uppsala University.
> Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
> spoel at xray.bmc.uu.se http://folding.bmc.uu.se
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