From: HEMANTH H 18310019 (hemanth.h_at_iitgn.ac.in)
Date: Sun May 26 2019 - 21:38:33 CDT
You can side step the error by defining Margin to be a value close to 4 and
letting PME decide the grid automatically with a sufficient grid spacing. A
PME grid spacing of 1.2 has worked for me.
On Mon 27 May, 2019, 12:02 AM Aravinda Munasinghe, <aravinda1879_at_gmail.com>
wrote:
> If I remember correctly, this error comes due to box volume becoming too
> small with respect to initially defined grid space for PME calculations.
> You should be able to restart the calculation from the restart files and
> continue the simulation, which will define a new grid space to the new box
> volume.
> You are defining a box with 65A dimensions when your box is itself 60A.
> So, during NPT, your box rapidly shrinks.
> Best,
> Aravinda
>
> On Sun, May 26, 2019 at 8:12 AM Adupa Vasista <adupavasista_at_gmail.com>
> wrote:
>
>> I am doing a normal water box equilibration simulation (NPT).
>>
>> I used packmol to create the box(60*60*60) and origin as (30,30,30).
>>
>> When i increase the cell basis vector its running upto some steps and
>> again the error is popping.
>> Please let me know the root cause of this problem.I know that during
>> minimization box will be shrinking.What does that do with this error. I am
>> Sharing the Conf file.
>>
>>
>> cellBasisVector1 65.0 0.0 0.0
>> cellBasisVector2 0.0 65.0 0.0
>> cellBasisVector3 0.0 0 65.0
>> cellOrigin 30 30 30
>>
>>
>> Thank You.
>>
>>
>>
>> --
>>
>> *A.VasistaM.Tech,Department Of Chemical Engineering,*
>> *IIT Guwahati.*
>>
>
>
> --
> Aravinda Munasinghe,
>
>
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