编程小目标

为了下一步应用到实际工作, 先定几个小目标编写练手程序. 比如:
Fortran double loop parallelization using GPU CUDA (in addition: Python double loop parallelization using Numba, pycuda, ...)
parallel replica-exchange

待尝试的采样方法:
WL
2D WL
REWL (maybe next: RE multi-D WL?)
MUCA
REMUCA
PT (single device), or REM (multiple devices)
Metadynamics(PLUMED)
STMD
Population annealing
Nested sampling
Umbrella sampling
PERM
ITS
basin hopping

路径采样方法:
TPS
string (MD/MC/theo)