[gmx-users] dmso and water

Dinesh Pinisetty dpinis1 at lsu.edu
Wed Oct 6 22:22:48 CEST 2004

Hello all,
      Is it possible to cause mixing of DMSO and water.
I have 2713 water molecules in a simulation box and 548 molecules of DMSO
in a seperate one.I arranged one over them with a very small gap between
them.Now when I am trying to energy minimize the system I am getting error
as follows:

FATAL error: ci = -2147483648 should be in 0 .. 4393 [FILE nsgrid.c, LINE

Could anyone guess what the reason might be,is it that DMSO and WATER
cannot mix with each other.I have checked the box size,all the three
co-ordinates of the box size are greater than the max values of x,y,z
co-ordinates of all the atoms present in the system.
 What might be the mistake if this error occurs other then box size.
 I am grateful to any help extended in this regard.........
Thank you,

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