On Wed, May 9, 2012 at 3:07 PM, Albert <mailmd2011.gmail.com> wrote:
> Dear:
>
> I am using the following input file for a simulations, but it failed:
>
> equilibration
> &cntrl
> imin=0, irest=1, ntx=5,
> nstlim=1000000, dt=0.002,
> ntc=2, ntf=2,
> cut=10.0, ntb=2, ntp=3, taup=2.0,
> ntpr=5000, ntwx=5000, ntwr=50000,
> ntt=1,
> temp0=310.0,
> csurften=3, gamma_ten=60, ninterface=2,
> restraintmask=':PE:1-311 & !.H=',
> restraint_wt=50.0
> /
>
>
> --------------log--------------------------
>
> | PMEMD ewald parallel performance parameters:
> | block_fft = 0
> | fft_blk_y_divisor = 2
> | excl_recip = 0
> | excl_master = 0
> | atm_redist_freq = 320
> | ERROR: the combination ntb != 0, ntp != 0, ifbox == 0 is not supported!
>
You are trying to do a NTP simulation with periodic boundary conditions,
but your prmtop is not set up for periodic simulations.
HTH,
Jason
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Wed May 09 2012 - 12:30:03 PDT
