Hi All,
I am trying gradually heat my system from 0K to 300K. When i put no restrain
then it runs fine, but in case of restrain, it is showing some error.
Below mentioned is my mdin file:
Heating up the system equilibration stage 1
&cntrl
imin = 0, irest = 0, ntx = 1, ntb = 1, cut = 10.0, ntr
= 1, ntc = 2, ntf = 2,
ig = 209833, tempi = 0.0, temp0 = 300.0, ntt = 3, gamma_ln =
1.0, nstlim = 300000, dt = 0.002,
ntpr = 1, ntwx = 100, ntwr = 1000, nmropt=1
/
&wt
type='TEMP0', istep1=0, istep2=20000, value1=0, value2=20,
/
&wt
type='TEMP0', istep1=20001, istep2=40000, value1=20, value2=40,
/
&wt
type='TEMP0', istep1=40001, istep2=60000, value1=40, value2=60,
/
&wt
type='TEMP0', istep1=60001, istep2=80000, value1=60, value2=80,
/
&wt
type='TEMP0', istep1=80001, istep2=100000, value1=80, value2=100,
/
&wt
type='TEMP0', istep1=100001, istep2=120000, value1=100, value2=120,
/
&wt
type='TEMP0', istep1=120001, istep2=140000, value1=120, value2=140,
/
&wt
type='TEMP0', istep1=140001, istep2=160001, value1=140, value2=160,
/
&wt
type='TEMP0', istep1=160001, istep2=180001, value1=160, value2=180,
/
&wt
type='TEMP0', istep1=180001, istep2=200000, value1=180, value2=200,
/
&wt
type='TEMP0', istep1=200001, istep2=220001, value1=200, value2=220,
/
&wt
type='TEMP0', istep1=220001, istep2=240000, value1=220, value2=240,
/
&wt
type='TEMP0', istep1=240001, istep2=260001, value1=240, value2=260,
/
&wt
type='TEMP0', istep1=260001, istep2=280000, value1=260, value2=280,
/
&wt
type='TEMP0', istep1=280001, istep2=300000, value1=280, value2=300,
/
&wt
type='END'
/
Keep Protein fixed with weak restraints
10.0
RES 1 336
END
END
The error which I am getting in output file is:
----- READING GROUP 1; TITLE:
Keep Protein fixed with weak restraints
GROUP 1 HAS HARMONIC CONSTRAINTS 10.00000
GRP 1 RES 1 TO 336
Number of atoms in this group = 5326
----- READING GROUP 2; TITLE:
END
rfree: End of file on unit 5
Please suggest me where I am wrong..
Thanks,
Hirdesh
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Received on Sun Jan 23 2011 - 23:30:02 PST
