make_top.py

import string
import pandas as pd
df=pd.read_csv('Best_LJS_Zn.csv')
df.SIG=df.SIG*0.1
df.EPS=df.EPS*4.184
with open("top.top", "r") as f:
    lines = f.readlines()
for i in range(len(df.SIG)):
	SIGMA='%.5e'%df.SIG[i]
	EPSILON='%.5e'%df.EPS[i]
	new_line=[]
	for line in lines:
		line=string.replace(line,'SIGMASIGMAL',SIGMA,2)
		line=string.replace(line,'EPSILONEPSI',EPSILON,2)
		new_line.append(line)
	clean_lines = [l.strip() for l in new_line if l.strip()]
	outfile='TOPS/topol.top_'+str(i)
	with open(outfile, "w") as f:
	    f.writelines('\n'.join(clean_lines))