On Wed, Apr 11, 2012, Elisa Frezza wrote:
>
> Thank you for your answer.
> Before to write this input file, I used separately nmropt=1 and ntr=1, and
> there was not problems and the group were read in the correct way.
> This is my input:
>
> 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,
> ntr=1
> /
> &ewald
> nfft1 = 90,
> nfft2 = 90,
> nfft3 = 90,
> /
> &wt type='DUMPFREQ', istep1=1, /
> &wt type='END' /
> DISANG=dist_chi.RST
> DUMPAVE=restraint.log
> LISTIN=POUT
> LISTOUT=POUT
> &end
^^^^^^^ It still looks like this line is wrong. What happens if you remove
this line?
When posting, please give the input file and the relevant error in the output
file for that particular input.
....dac
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Received on Wed Apr 11 2012 - 07:30:07 PDT
