Simulation of melting process

DL_POLY
1

Hi developers,

I am trying to simulating the melting process(point) of ionic crystal. I think using the non-periodic boundaries model is a good idea. While when I
changed imcon label from 2 to 0, there occurred an error information saying input conversion error. The following content in the job error file shows that the DLPOLY model could not be loaded smoothly. Could anyone here give some suggestions to me?

Regards,

Xingyu

2

Why not use periodic boundaries?

Eva

Eva Zarkadoula, PhD (she/her/hers)
Materials Science and Technology Division
Oak Ridge National Laboratory, USA

3

Hello,
i m in Line with Eva. You can find the melting point while maintaning boundary conditions.
joseph

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