Optimising OpenMP implementation of MD modelling package Tinker Posted by a.hay on 6 August 2014 - … performance of a computational chemistry package – TINKER , as part of the EPCC/SSI APES project. TINKER can be used to perform molecular modelling and …
Read more… packages used in computational chemistry, such as TINKER , Amber , DL_POLY , ONETEP and Q-Chem … , my main contribution will be to parallelise TINKER . This will allow the software to take advantage of … polarisable empirical force field implemented in TINKER and Amber that provides good results in a …
Read more… data set is licensed as CC-BY so you have the freedom to tinker. If you do anything new with the dataset …
Read more… (AMOEBA), Open Molecular Mechanics (OpenMM), and TINKER. Software permeates all disciplines and all stages …
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