I've never run smd with the ncsu package but ntwx is the interval to write
crd files, you should probably bring that above zero.
Secondly, a small note, you should be careful to set your ig when you run
langevin dynamics (ntt=3).
Not sure about why the smd.txt isn't coming out.
-Dan
Monitoring steered molecular dynamics for the complex cydr_1
> &cntrl
> igb = 0, ntx = 1,
> ntb = 0, ntp = 0, temp0 = 300.0,
> ntt = 3, gamma_ln = 1.0,
> ntf = 2, ntc = 2, tol = 0.00001,
> cut = 12.0, dt = 0.002,
> ntpr = 5, *ntwx = 0*, nstlim = 10000
> /
>
> ncsu_smd
>
> output_file = 'smd.txt'
> output_freq = 50
>
> variable
>
> path= (X, 6.0)
> harm = (10.0)
>
> type = DISTANCE
>
> #list of participating atoms
> i = (166, 92)
>
> #reference coordinates
> r = (-17.752, 5.695, -26.272, -17.216, 8.476, -25.557)
> end variable
>
> end ncsu_smd
>
>
> The problem is that i donīt get nor a mdcrd file, neither the smd.txt
> results file, so i don't really know what i'm doing wrong...I would
> appreciate any help you could give me.
>
> Thanks,
> Edu
>
>
>
>
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>
--
Dr. Daniel J. Sindhikara
Institute for Molecular Science
E-mail: sindhikara.gmail.com
Website: http://sites.google.com/site/dansindhikara/
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Received on Thu Oct 21 2010 - 22:00:03 PDT
