GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit

external-publication

medicinal-chemistry

Authors

Pronk

Páll

Schulz

Larsson

Bjelkmar

Apostolov

Shirts

Smith

Kasson

van der Spoel

Hess

Lindahl

Doi

10.1093/bioinformatics/btt055