SNIC
SUPR
SNIC SUPR
Development of molecular dynamics software package Q6
Dnr:

SNIC 2017/5-61

Type:

SNAC Small

Principal Investigator:

Miha Purg

Affiliation:

Uppsala universitet

Start Date:

2017-11-08

End Date:

2018-12-01

Primary Classification:

10407: Theoretical Chemistry

Webpage:

Allocation

Abstract

Q6 is one of the leading software packages for performing Empirical valence bond and Free energy perturbation simulations for studying biochemical processes such as enzyme catalysis or binding affinities. Development and maintenance of the code is done by the Aqvist and Kamerlin groups at Uppsala University, and we are now specifically focusing on implementing new functionalities such as reactive dynamics, and also to design better test-suites for Q6.