Dear Francisco,
without hacing more info on force field and inputs is difficult to say.
Sounds like a combination of time step issue, equilibration and/or forcefield.
Regards,
Alin
On Tuesday, 18 July 2017 00:35:40 BST you wrote:
> Good evening everyone.
> I am doing the simulation of different alkane molecules to analyze their
> crystallization point, but I have problems with the simulations. Initially
> the simulator ended caused by the following message: DL_POLY terminated due
> to error 1000, which I was able to solve by increasing the timestep. But
> now, the simulation is terminated due to the following message: DL_POLY
> terminated due to error 105, and I have not been able to solve it.
>
> It seems me strange because the system is not complex. This happens by
> simulating the 16-carbon chain and the 19, 23, 24, and 25 carbon chain,
> each individually.
>
> Do someone mind to help me, please?
>
> Thank you so much.
>
>
>
> FRANCISCO ALEJANDRO OSPINA ACEVEDO
>
> Petroleum Engineering Student | Universidad Industrial de
> Santander<http://www.uis.edu.co/webUIS/es/index.jsp> (+57) 304 610 2127
--
Without Questions there are no Answers!
_______________________________________
Dr. Alin Marin ELENA
http://alin.elena.space/
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