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praveen kumar nooli

regarding Simulation for Unlisted Molecules

Is it possible to use this application for simulation of doped atoms into existing structures. I found that it can show manipulate already listed molecules, but I did not find the provision to replace existing atom by a different element and simulate the structure. If some one is aware of it, please let me know?

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    Lucas Wagner

    The published version does support this now.

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    Lucas Wagner

    We’re working on adding this capability. The current version is meant for learning. Most people who do research-grade QMC calculations will want to run in parallel on large machines, since QMC does take quite a bit of computer time to obtain accurate error bars.

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