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参考 https://valdes-tresanco-ms.github.io/gmx_MMPBSA/dev/installation/ mpi4py和cupy的联合应用（anaconda环境）：GPU-aware MPI + Python GPU arrays - Angry_Panda - 博客 阅读全文
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1. # coding=utf-8 import pandas as pd import numpy as np import matplotlib.pyplot as plt from sklearn.model_selection import train_test_split from skl 阅读全文
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#usage python renumber.py -i xxx.pdb -a -r > new.pdb class Pdb(object): """ Object that allows operations with protein files in PDB format. """ def __ 阅读全文
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using gromacs to write a script for protein-protein complex moleculer dynamics from force field selection to trajectory analyze step by step，and give 阅读全文
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