I'm running NPT simulation on a sodium acetate water solution. My system is a 15Å * 15Å * 15Å periodic water box with a sodium acetate molecule in it. The box was built by tleap, and the minimization and NVT simulation went fine.
My NPT input file is as following:
-------------------------------------------------------------------------------------------------
NPT 1ns
&cntrl
imin = 0,
igb = 0, ntpr = 100, ntwx = 100,
ntt = 3, gamma_ln = 1.0,
tempi = 300.0, temp0 = 300.0
nstlim = 100000, dt = 0.001,
ntp=1, pres0=1.0, taup=1.0
cut = 8.0
/
---------------------------------------------------------------------------------------------------
and it gave me an error on the cutoff:
---------------------------------------------------------------------------------------------------
Cutoff list exceeds largest sphere in unit cell!!
Big problems with imaging!!
a,b,c = 22.7405367945684 19.9996592897503
20.4434567676675
alpha,beta,gamma = 90.0000000000000 90.0000000000000
90.0000000000000
cutlist,sphere = 10.0000000000000 9.99982964487518
-----------------------------------------------------------------------------------------------------
I checked 25Å * 25Å * 25Å box, and it didn't show any error when running NPT.
Is there any method to run NPT for such a small box(15Å * 15Å * 15Å)?
Really appreciated,
Xiaoliu
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Received on Thu Apr 20 2017 - 08:00:03 PDT
