I don't see that you've turned on restraint reading with nmropt- can you
check that?
Carloa
On Sun, Jul 8, 2018, 8:08 PM giulia palermo <giulia.palermo83.gmail.com>
wrote:
> Dear All,
>
> I am trying to run Gaussian accelerated MD with restraints.
> >From the output, I see that the code (AMBER 17) is not reading and
> applying
> the restraint. From what I read from this post (
> http://archive.ambermd.org/201701/0476.html), one should obtain clear
> information of the applied restraints in the output. Could you please give
> a look at the input file below and give me some hints on what is wrong in
> it?
>
> Thank you
> Giulia
>
>
>
> n water nvt restraint
> &cntrl
> imin = 0, irest =1, ntx = 5,
> ntb = 1, pres0 = 1.0, ntp = 0,
> taup = 2.0,
> cut = 8, ntr = 0, iwrap = 1,
> ntc = 2, ntf = 2, tol = 0.000001,
> tempi = 300.0, temp0 = 300.0,
> ntt = 3, gamma_ln = 1.0,
> nstlim = 2000000, dt = 0.002,
> ntpr = 50, ntwx = 50, ntwr = 1000000,
> ntxo = 1, ioutfm = 1, ig = -1, ntwprt = 27742,
>
> igamd = 3, iE = 1, irest_gamd = 1,
> ntcmd = 0, nteb = 0, ntave = 1000000,
> ntcmdprep = 0, ntebprep = 0,
> sigma0P = 6.0, sigma0D = 6.0,
> /
> &wt
> type='DUMPFREQ', istep1=50,/
> &wt
> type='END',
> &end
> DISANG=restraints.dat
> DUMPAVE=distance.dat
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Received on Sun Jul 08 2018 - 17:30:03 PDT
