Conformational search

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Hy to all!

I'm loking for softwares with conformer search module, and compatible with
Tesla cards (from nvidia). The question is: it is possible to run conformational search with nvchem,
and what kind of methods can applied for the calculations e.g: ab initio or DFT ?
Thanks for your help!

  • Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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NWChem has methods ranging from coupled cluster and MP2 to DFT, ab initio DFT molecular dynamics to classical molecular dynamics and QM/MM.

The NWChem team has been developing some capabilities that would run on Teslas, parts of CCSD (TCE)
and the ab initio plane wave code. But, most of the code utilizes traditional processors.

We do not have an explicit module that does the confomer searching for you.

Bert



Quote: Oct 14th 2:33 pm
Hy to all!

I'm loking for softwares with conformer search module, and compatible with
Tesla cards (from nvidia). The question is: it is possible to run conformational search with nvchem,
and what kind of methods can applied for the calculations e.g: ab initio or DFT ?
Thanks for your help!


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