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TinkerTools / tinker-hp

Tinker-HP: High-Performance Massively Parallel Evolution of Tinker on CPUs & GPUs
http://tinker-hp.org/
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EXTERNAL-FIELD keyword availability in tinker-hp? #13

Open RimpiDey opened 1 year ago

RimpiDey commented 1 year ago

Is there a keyword that I can use in my keyfile to generate a trajectory in presence of an external electric field ?

pren commented 1 year ago

There is no such keyword implemented in Tinker or Tinker-HP. You could use dummy charges to generate field. If you need a uniform external field that needs to be added.

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Is there a keyword that I can use in my keyfile to generate a trajectory in presence of an external electric field ?

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jayponder commented 1 year ago

There is an EXTERNAL-FIELD keyword in both Tinker (a.k.a. Tinker8, the CPU code) and in Tinker9 (GPU code). This is a relatively recent addition in the past few months. It takes three real numbers as arguments that give the value of the external electric field in MV/cm along the X-, Y- and Z-axes respectively. See the Tinker documentation, "tinker-guide.pdf".

I do not know if this keyword has been implemented yet in Tinker-HP.

louislagardere commented 1 year ago

I confirm what Pengyu said regarding Tinker-HP: this keyword is not implemented.