AMBER Archive (2009)

Subject: [AMBER] (NTB /= 0 && NTP /= 0) but IFBOX == 0 error

From: Majeed Shaik (m.shaik_at_manchester.ac.uk)
Date: Wed Feb 18 2009 - 14:09:17 CST

I am running a MD simulation of a dimer molecule in gas phase and I get the
following error

 

Ewald parameters:

     verbose = 0, ew_type = 0, nbflag = 1, use_pme =
1

     vdwmeth = 1, eedmeth = 1, netfrc = 1

     Box X = 90.000 Box Y = 90.000 Box Z = 90.000

     Alpha = 90.000 Beta = 90.000 Gamma = 90.000

     NFFT1 = 90 NFFT2 = 90 NFFT3 = 90

     Cutoff= 8.000 Tol =0.100E-04

     Ewald Coefficient = 0.34864

     Interpolation order = 4

 

 (NTB /= 0 && NTP /= 0) but IFBOX == 0

 

 This combination is not supported

 

 *** input error(s)

 

 

The input file for the simulation is

&cntrl

  imin = 0,

  irest = 1,

  iwrap = 1,

  ntx = 5,

  ntb = 2,

  pres0 = 1.0,

  ntp = 1,

  taup = 2.0,

  cut = 8,

  ntr = 0,

  ntc = 2,

  ntf = 2,

  tempi = 298.0,

  temp0 = 298.0,

  ntt = 1,

  nmropt=1,

  nstlim = 100000,

  dt = 0.0005,

  ntpr = 1000,

  ntwx = 1000,

  ntwr = 1000

  /

&wt type= 'END'/

DISANG=RST.dist

 

Majeed

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