sir
I have tried ntt=1.
But it shows an error
NFFT1 = 60 NFFT2 = 60 NFFT3 = 60
Cutoff= 10.000 Tol =0.100E-04
Ewald Coefficient = 0.27511
Interpolation order = 4
| MPI Timing options:
| profile_mpi = 0
ntt must be 3 or 4 if gamma_ln > 0
*** input error(s)
My input is
DNA 10ps MD with res 10 kcal/mol
restraints
&cntrl
imin =
0,
irest =
0,
ntx =
1,
ntb =
1,
cut =
10,
ntr =
1,
ntc =
2,
ntf =
2,
tempi =
0.0,
temp0 =
150.0,
ntt =
3,
gamma_ln =
1,
nstlim = 50000, dt =
0.001,
ntpr = 500, ntwx = 500, ntwr =
1000,
nmropt =
1,
/
&wt type = 'TEMP0', istep1 = 0, istep2 = 25000, value1 = 0.0, value2 =
150.0,
/
&wt type =
'END'
/
Keep DNA fixed with weak
restraints
10.0
RES 1
20
END
END
sir is there any modification required?
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Received on Mon Sep 12 2011 - 23:00:05 PDT
