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Laboratoire de Chimie Théorique

Logiciels developpés au LCT

CHAMP

LIGHT

2LIGHT

Nciplot

Orbimol

ORTHO

Quantum Package

QMCMOL

Tinker-HP

Tinker

TopChem

TopMod09

Contribution du LCT à

CRYSTAL

DALTON

MOLPRO

VENUS

RRKM

Seminaires / Workshops

Logiciels LCT

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Laboratoire de Chimie Théorique
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TINKERtoolsMDTINKERtools@TINKERtoolsMD·
29 Mar

It will not come as a surprise that the Tinker Developer's Workshop scheduled for early June at the NIH campus in Bethesda, MD is cancelled. Global health issues permitting, the workshop will be soon rescheduled. We hope you are all doing well in these challenging times #compchem

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antoine_petit_Antoine Petit@antoine_petit_·
27 Mar

J’ai décidé d'ouvrir le site de la #FondationCNRS et de lancer le premier appel aux dons pour soutenir toutes les recherches et en particulier celles sur le #Covid19
➡️ https://t.co/1BYNCnsFnH https://t.co/z7fByp226d

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jppiquemJean-Philip Piquemal@jppiquem·
22 Mar

Some asked me what Jean Zay looked like. It is a nice 1200 GPUs machine (IDRIS supercomputer center @Genci_fr @CNRS). That's a lot of computing power in mixed precision. Benchmarks & new results with the multi-GPUs Tinker-HP @TINKERtoolsMD code to be posted soon. #compchem #HPC https://t.co/nGrY0hjtF4

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jppiquemJean-Philip Piquemal@jppiquem·
22 Mar

#compchem #HPC Tinker-HP now includes a native multi-GPUs engine optimized for @nvidia V100 cards. Expected for july, #COVID19 forced us to a phase advance. Tinker-HP 1.3 is now deployed on the Jean Zay @HPE machine @Genci_fr& produces the fastest polarizable AMOEBA MD ever

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jppiquemJean-Philip Piquemal@jppiquem·
21 Mar

We won't be subtle with the #Covid_19 virus. We want it dead ... or DEAD. Tinker-HP @TINKERtoolsMD will help! #compchem #HPC # #covid19 #Coranovirus @ERC_EMC2 @Genci_fr @ERC_Research https://t.co/rRI9zLW9Rh

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  • Laboratoire de Chimie Théorique, Sorbonne Université, Site Jussieu, Barre 12-13 4ième étage, 4 place Jussieu, 75052 Paris cedex. Tél.: +33 1 44 27 38 44