On Thu, Mar 29, 2012, Elisa Frezza wrote:
> run: MD
> &cntrl
> imin = 0, irest = 0 , ntx = 1,
> nstlim = 2500000, dt = 0.002,
> ntc = 2 , ntf = 2,
> ntt = 3, gamma_ln = 2.0,
> tempi = 298.0, temp0 =298.0,
> ntb = 1 ,
> ntpr = 250 , ntwx = 250, ntwr = 500 ,
> cut = 9,
> ig = -1
> ioutfm = 1
> nmropt=1,
> /
> &ewald
> nfft1 = 90,
> nfft2 = 90,
> nfft3 = 90
> /
> &end
> &wt type=DUMPFREQ, istep1=1, /
> &wt type=END &end
> DISANG=dist_chi.RST
> DUMPAVE=restraint.log
> LISTIN=POUT
> LISTOUT=POUT
> Keep DNA fixed with weak restraints
> 0.05
> RES 1 48
> END
> END
Please note that the program only looks for restraint group input if you
set ntr=1, which you have not done. So, basically, the last 6 lines of your
input above will be ignored.
...dac
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Received on Thu Mar 29 2012 - 08:00:04 PDT
