请问cp2k能够在跑MD时给分子施加一个速度吗？ - 计算化学公社

from ase.io import read, write
import os
import MDAnalysis
import MDAnalysis.analysis.rdf
import MDAnalysis.analysis.rms
import matplotlib.pyplot as plt
import pandas as pd
import re
os.chdir(‘Your file directory’)
font1 = {'family' : 'Times New Roman',
'weight' : 'normal','size':'24'
}
df = pd.read_csv('your file name.ener',sep='\s+',skipinitialspace=True,engine='python',)
a1=df['Step']
a2=df['Nr.']
a3=df['Time[fs]']
a4=df['Kin.[a.u.]']
a5=df['Temp[K]']
a6=df['Pot.[a.u.]']
fig = plt.figure(figsize=(24,16),dpi=300)
plt.subplot(2,3,1)
plt.scatter(a1, a2, alpha=0.85, label='Kin',linewidth=2)
plt.xlabel(r"Time (fs)",fontsize=24,family='Times New Roman')
plt.ylabel(r"Energy (a.u).",fontsize=24,family='Times New Roman')
plt.legend(edgecolor='none', prop=font1,)
plt.tick_params(labelsize=16)
plt.subplot(2,3,2)
plt.scatter(a1, a4, alpha=0.85, label='Pot',linewidth=2,c='orange')
plt.xlabel(r"Time (fs)",fontsize=24,family='Times New Roman')
plt.ylabel(r"Energy (a.u).",fontsize=24,family='Times New Roman')
plt.legend(edgecolor='none', prop=font1,)
plt.tick_params(labelsize=16)
plt.subplot(2,3,3)
plt.scatter(a1, a5, alpha=0.85, label='Cons Qty',linewidth=2,c='grey')
plt.xlabel(r"Time (fs)",fontsize=24,family='Times New Roman')
plt.ylabel(r"Energy (a.u).",fontsize=24,family='Times New Roman')
plt.legend(edgecolor='none', prop=font1,)
plt.tick_params(labelsize=16)
plt.subplot(2,3,4)
plt.scatter(a1, a3, alpha=0.85, label='Temp',linewidth=2,c='forestgreen')
plt.xlabel(r"Time (fs)",fontsize=24,family='Times New Roman')
plt.ylabel(r"Temp (K)",fontsize=24,family='Times New Roman')
plt.legend(edgecolor='none', prop=font1,)
plt.tick_params(labelsize=16)
plt.subplot(2,3,5)
plt.scatter(a1, a6, alpha=0.85, label='UsedTime',linewidth=2,c='purple')
plt.xlabel(r"Time (fs)",fontsize=24,family='Times New Roman')
plt.ylabel(r"UsedTime (s)",fontsize=24,family='Times New Roman')
plt.legend(edgecolor='none', prop=font1,)
plt.tick_params(labelsize=16)
a8=[]
for i, element in enumerate(a6):
nv=a6[:i]
su = sum(nv)
a8.append(su/60)
plt.subplot(2,3,6)
plt.scatter(a1, a8, alpha=0.85, label='Accumtime',linewidth=2,c='cadetblue')
# plt.plot(a1, a7, alpha=0.85, label='Energy',linewidth=2)
plt.xlabel(r"Time (fs)",fontsize=24,family='Times New Roman')
plt.ylabel(r"Accumtime (min)",fontsize=24,family='Times New Roman')
plt.legend(edgecolor='none', prop=font1,)
plt.tick_params(labelsize=16)
dm = pd.DataFrame({'Time (fs)':a1,'Kin':a2,'Temp':a3,'Pot':a4,'Cons Qty':a5,'UsedTime':a6})
dm.to_excel("Energychek.xlsx")
plt.subplots_adjust(wspace =0.3,hspace =0.3 )
plt.savefig('Energychek.png', transparent=True,format='png')#指定分辨率,边界紧，背景透明
plt.show()
print ('congratulate！！！')

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