Hi,
I am trying to equilibriate a system of one CN- ion and one Na+ atom in
TIP4P water box. I added the charges in CN- by Gaussian (g09) and used ff03
forcefield. The box sizes are 15.408, 15.517, 19.057. The system has 107
water molecules. I need these specific parameters (as I am trying to
reproduce an already published work). I am getting an error while
equilibrating at constant volume:
Ewald PARAMETER RANGE CHECKING:
parameter skinnb+cutoffnb: (nonbond list cut) has value 0.80000E+01
This is outside the legal range
Lower limit: 0.00000E+00 Upper limit: 0.77042E+01
Check ew_legal.h
I have tried changing the cut=7.5, cut=7.0, cut=6.0 --> every value gave me
same error. Lowering the ewald cut further gives segmentation fault. I do
not want to change the box size and number density (as I realise they are
quite small), so I need help in dealing with this error.
Thank You so much!
Surma Talapatra
Graduate Student
Geva Group
University of Michigan
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Received on Sun May 01 2011 - 19:00:03 PDT
