Jian Liu Group @PKU

Theoretical Chemistry / Chemical Dynamics


The "middle" thermostat scheme in AmberTools

We have implemented the efficient "middle" thermostat scheme into the lastest version of AmberTools (AmberTools19). It can be obtained by following the instructions on the official website. For the users who can only use AmberTools18, the updated files for the "middle" scheme for AmberTools18 can be downloaded from the GitHub webpage.

The tutorial for the "middle" scheme is available on the webpage. One is also encouraged to read the AMBER manual for more details. The "middle" thermostat scheme has been implemented for MD for classical statistics as well as primitive PIMD for quantum statistics. It can be used together with QM/MM and enhanced sampling techniques (such as replica exchange) in AMBER. One can do ab initio PIMD or MD for the canonical ensemble by using AMBER combined with other quantum chemistry packages.

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