[gmx-users] dielectric constant of water by gromacs

[Harshkumar Singh]

Got it! Thanks.


On Fri, May 30, 2014 at 2:11 AM, David van der Spoel <spoel at xray.bmc.uu.se>
wrote:

> On 2014-05-30 07:39, Harshkumar Singh wrote:
>
>> Can you please describe how to use pme or any other reference?
>>
> coulombtype = PME
> in your mdp file.
>
>
>
>>
>> On Thu, May 29, 2014 at 3:40 AM, David van der Spoel <
>> spoel at xray.bmc.uu.se>
>> wrote:
>>
>>  On 2014-05-29 06:07, 来者可追 wrote:
>>>
>>>  Dear David,
>>>>     I have a problem when simulating the dielectric constant of water
>>>> according to g_dipoles.I used the water file in "tutor"(216 SPC waters),
>>>> when I write the program "g_dipoles", the result is as following, why
>>>> not Epsilon about 65?
>>>>
>>>> ‍=================================
>>>> Finite system Kirkwood g factor G_k = 0.163272
>>>> Infinite system Kirkwood g factor g_k = 0.123058
>>>>
>>>> Epsilon = 3.83011
>>>> ‍‍=================================
>>>>
>>>>
>>>>  Did you use PME? In that case it should work.
>>> If you used a cut-off you have to redo the simulation.
>>>
>>>
>>>
>>>      I cannot understand " you have to give extr options, depending on
>>>> how
>>>> you did the simulation. g_dipoles -h (hint look at the epsilonRF
>>>> option). If you used a cut-off then you will not get the right
>>>> dielectric. " (
>>>> https://www.mail-archive.com/gmx-users%40gromacs.org/msg18306.html )
>>>> Can
>>>> you explain it more for me? Thank you so much!
>>>> ‍‍‍‍‍‍‍
>>>>
>>>> Sincerely,
>>>> LiBin
>>>>
>>>>
>>>>
>>>>
>>> --
>>> 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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>>
>>
>>
>
> --
> 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
> --
> Gromacs Users mailing list
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-- 
Harshkumar Singh
2nd Year Integrated MSc Chemistry
IIT Bombay.