Dear all,
Now I am trying to calculate PMF using umbrella
sampling. I got the problem in the history file. It
showed the torsion angle is zero in all steps. Could
anyone please give me any idea to solve it?
this is my input:
test of umbrella sampling of a chi torsion angle
&cntrl
nstlim=100, cut=99.0, igb=1, saltcon=0.1,
ntpr=1, ntwr=10, ntwx=10,ntt=3, gamma_ln=0.2,
ntx=1, irest=0,ntc=2, ntf=2, tol=0.000001,
dt=0.001, ntb=0, nmropt=1,
&wt
type='DUMPFREQ', istep1=10,
&end
&wt
type='END',
&end
DISANG=RST
DUMPAVE=chi_vs_t.0
LISTIN=POUT
LISTOUT=POUT
-----RST file -----------
# 1 MOL CHIr: (1 MOL O1)-(1 MOL C7)-(2 MOL O1)-(2 MOL
C7) 0.0 0.0
&rst iat = 43, 21, 43, 21,
r1 =-180.0, r2 = 0.0, r3 = 0.0, r4 = 180.0,
rk2 = 30.0, rk3 = 30.0, &end
---this is file 'chi_vs_t.0'----
0 0.000
0 0.000
10 0.000
20 0.000
30 0.000
40 0.000
50 0.000
60 0.000
70 0.000
80 0.000
90 0.000
Thank you in advance!
TK
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Received on Thu Jul 29 2004 - 18:53:01 PDT
