Hello,
I am using DLPOLY 4.07 and I would like to do a NPT simulation keeping
frozen the core of my slab, however it looks like it is unfeasible, as
the calculations stop, while they run smoothly if either
i) I freeze the core of the slab and run in NVT ensemble
ii) I unfreeze the complete slab and run in NPT ensemble
The slab is in a solution and I need to do the production run in an NPT
ensemble to take into account eventual changing in volume of the solution.
Thanks,
Best Regards
--
Giulia Mancardi
PhD Student
Department of Chemistry
University College London
Christopher Ingold Laboratories
20 Gordon Street
London WC1H 0AJ
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Department of Chemistry
Cardiff University
Main Building
Cardiff CF10 3AT
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