52 我一般用Gromacs，rmsf 可以用 gmx rmsf 命令，PCA的话，先用gmx covar生成本征向量和本征值，然后...
langevinPistonTarget 1.01325 ;# in bar -> 1 atm langevinPistonPeriod 200 langevinPiston...
From: Structure-Activity Relationship in TLR4 Mutations: Atomistic Molecular Dynamics Simulations and Residue Interaction Network Analysis RMSF of Cα from the last 100 ns of simulation. To elucidate the cohesiveness within the complex, the RMSF of chain A was compared against the RMSF of chain ...
Automatic Identification of Mobile and Rigid Substructures in Molecular Dynamics Simulations and Fractional Structural Fluctuation Analysis The most common mobility measures computed from simulations are the Root Mean Square Deviation (RMSD) and Root Mean Square Fluctuations (RMSF) of the structures. These ...