On Wed, Mar 23, 2011, Vivien Landre wrote:
>
> I tried to run the simulation with the restraint in a separate RST
> file. However, I don't think the restraint enters the simulation as I
> get the following message in the md.out file
>
> I am not sure if I specified the restrain correct in my md.in. The file is
> "
> &cntrl
> nmropt=1
> DISANG=dis.RST
> &wt type='END'
> imin = 0, irest = 1, ntx = 7,
> ntb = 2, pres0 = 1.0, ntp = 1,
> igb = 0,
> cut = 10,
> ntr = 0,
> ntc = 2, ntf = 2,
> tempi = 300.0, temp0 = 300.0,
> ntt = 3, gamma_ln = 1.0,
> nstlim = 1000000, dt = 0.002
>
> ntpr = 500, ntwx = 500, ntwr = 5000
> /
Please see the sample input files in Section 6.11 of the Users' Manual. You
need to finish the &cntrl namelist, then have any &wt namelists, then have
the DISANG=dis.RST line. The order of input in the file above is very garbled.
....dac
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Received on Thu Mar 24 2011 - 06:30:02 PDT
