ncolumns=len(line.split())
if ncolumns==14:
- x,y,s,r,ek,rms= np.loadtxt('remd_all.stat',usecols=(11,3,0,13,2,5),unpack=True)
- x0,s0,r0,rms0= np.loadtxt('remd_all0.stat',usecols=(11,0,13,5),unpack=True)
+ x,y,s,r,ek,rms= np.loadtxt('remd_all.stat',usecols=(11,3,1,13,2,5),unpack=True)
+ x0,s0,r0,rms0= np.loadtxt('remd_all0.stat',usecols=(11,1,13,5),unpack=True)
else:
- x,y,s,r= np.loadtxt('remd_all.stat',usecols=(7,3,0,9),unpack=True)
- x0,s0,r0= np.loadtxt('remd_all0.stat',usecols=(7,0,9),unpack=True)
+ x,y,s,r= np.loadtxt('remd_all.stat',usecols=(7,3,1,9),unpack=True)
+ x0,s0,r0= np.loadtxt('remd_all0.stat',usecols=(7,1,9),unpack=True)
+s=s*0.0489
+s0=s0*0.0489
hall,binall=np.histogram(y,bins=40,density=False)
plt.xlim(min(binall), max(binall[hall>4]))
plt.clf()
plt.ylabel('bath temperature [K]')
-plt.xlabel('step*replica')
+plt.xlabel('time*replica')
replica=range(int(sys.argv[2]))
#colors = cm.rainbow(np.linspace(0, 1, len(replica)))
plt.savefig('remd_ene_rms.png')
plt.clf()
- plt.xlabel('step*replica')
+ plt.xlabel('time*replica')
plt.ylabel('rmsd')
for i in replica:
yt=rms0[r0==i]