djcole56
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djcole56
Hi, The N8CIR will shortly be purchasing several Power9 GPU nodes: https://n8cir.org.uk/supporting-research/facilities/nice/ We have access to a node in Newcastle at the moment, and I've managed to install OpenMM following...
Hi, We've been studying NNRTIs of the type described here: https://pubs.acs.org/doi/10.1021/ja408917n and had some issues with ligpargen parameterisation of cyano group torsions. This can be reproduced by parameterising the molecule:...