Hi,
I have numerous short MD runs from previous group member which I need to
use for energy calculations. For all runs, the nfft1 and nfft2 values are
smaller than my box size. I am not sure if the trajectories would be still
accurate for energy calculations or should we discard them.
My box size is as follows:
Ewald parameters:
verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1
vdwmeth = 1, eedmeth = 1, netfrc = 1
Box X = 82.822 Box Y = 82.668 Box Z = 86.327
Alpha = 90.000 Beta = 90.000 Gamma = 90.000
NFFT1 = 80 NFFT2 = 80 NFFT3 = 120
Cutoff= 12.000 Tol =0.100E-04
Ewald Coefficient = 0.22664
Interpolation order = 4
Reading the manual my NFFT3 should be ok as it is larger, but I am worried
about the X and Y which are smaller than my cell size.
NFFT1 = 80 NFFT2 = 80 (Box X = 82.822 Box Y = 82.668).
I was wondering how significant are the implications.
I would greatly appreciate your advice!
Here is the input file:
imin = 0,
irest = 0,
ntx = 1,
ioutfm = 1,
nstlim = 100000,
dt = 0.001,
ntt = 3,
temp0 = 300.0,
tempi = 300.0,
ig = -1,
gamma_ln = 2.0,
ntp = 1,
ntb = 2,
pres0 = 1.01325
taup = 2.0
ntf = 2,
ntc = 2,
cut = 12.0,
nsnb = 1,
ntpr = 50,
ntwr = 50,
ntwx = 50,
ntwe = 50,
iwrap = 1,
ntr = 0,
ntwprt = 5676,
/
$ewald
nfft1=80, nfft2=80, nfft3=120,
order=4,
Thank you very much in advance,
Yuliana
--
Yuliana Bosken
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Received on Sun May 10 2020 - 16:30:02 PDT
