On Mon, Jun 30, 2008, Maria Frushicheva wrote:
>
> molecular dynamics run
> &cntrl
> imin=0, nmropt=1, ntx=1, irest=0, ntpr=100,
> iwrap=1, ntwx=100, ntr=1, nstlim=50000,
> dt=0.002, ntt=1, temp0=298.15, tempi=0.0,
> ig=71277, tautp=1.0, ntp=1, pres0=1.0,
> comp=44.6, taup=1.0, npscal=1.0,
^^^^^^^^^^ npscal is not in the ctnrl namelist
> ntc=2, tol=0.00005, ntf=2, ntb=2,
^^^^^^^^^^^ smaller values are recommended here (or use the default)
> dielc=1.0, cut=8.0, nsnb=50.0
^^^^^ nsnb is an integer, not a float
> &end
Also, you don't want to set ntp>0 until you have first equilbrated the system
to the proper temperature using ntp=0.
...good luck...dac
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Received on Wed Jul 02 2008 - 06:07:27 PDT
