On Sun, Jan 17, 2010, mani grover wrote:
>
> how to give NMR restrain i think my eqe.in file not contain NMR restrain
> please letme know *how to give NMR restrain* this is my eqe.in file
> rm to 100K slowly,
> &cntrl
> imin = 0, ntx = 1, irest = 0,
> ntpr = 100, ntwx = 500, ntwe = 0,
> ntc = 2, ntf = 2, ntb = 1,
> nstlim = 5000000, dt =0.002,
> nmropt = 1, ntt =1, tautp =2.0,
> ntp = 0, taup = 0.2, pres0 =1.0,
> &end
>
If you set nmropt=1, you have to give additional information, described in
sections 2.8 and 2.9 of the Users' Manual. If you don't want or need to
specify such additional information, set nmropt to 0.
In your case the comment "rm to 100K slowly," suggests(!?!) that you want
to cool the system down; (assuming that you didn't just copy this input from
somewhere else). If so, you probably want a "weight change" command,
described in Section 2.8.
...dac
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Received on Sat Jan 16 2010 - 12:30:02 PST
