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!
Input errors occurred. Terminating execution.
thank you very much
best
Albert
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Received on Wed May 09 2012 - 12:30:03 PDT
