On Wed, Jan 20, 2010, MASLYK, MACIEJ MARCIN wrote:
>
> Dinamica manteniendo fijo el soluto(25 ps)
> &cntrl
> nmropt = 1, ntx = 1, irest = 0, ntrx = 1,
> ntxo = 1,
> ntpr = 1000, ntwx =1000,
> ntf = 2, ntb = 2, dielc = 1.0,
> cut = 9., nsnb = 10, scnb = 2.0, scee = 1.2,
> ntr = 1, imin = 0, restraint_wt=50.0, restraintmask=':1-216',
> nstlim = 12500, dt = 0.002,
> temp0 = 300.0, tempi = 100.0,
> ntt = 1, vlimit = 20.0,
> ntp = 1, npscal = 1,
^^^^^^^^^^^^^^
This looks like the culprit. But Carlos is also correct in describing
one way to debug the problem. You could also examine
$AMBERHOME/src/sander/mdread.f, where the legal namelist variables are listed.
....dac
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Received on Wed Jan 20 2010 - 09:30:02 PST
