Skip to main content

Table 1 Comparison of various simulation software

From: Application of molecular dynamics simulation in self-assembled cancer nanomedicine

Name

Research Direction

Advantage

Disadvantage

Ref

NAMD

Simulated organism, chemical soft materials

Compatible with multiple file formats, best parallel processing and high efficiency

Restrictions on metal atoms

[61]

AMBER

Biological system, few chemical system

Convenient modeling of new molecules and models

Low computational efficiency and slow speed

[62]

CHARMM

Biological system, few chemical system

Fast updating potential energy model

Low computational efficiency and slow speed

[63]

GROMACS

Bioprotein system

Support all simulation algorithms

No suitable to research abiotic protein field

[64]

LAMMPS

Material, Metal field

High parallel processing efficiency, complete ensemble and potential functions

Data processing function is weak

[65]