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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Received on Fri Feb 20 2009 - 01:11:15 PST
