[gmx-users] Problem using mdrun

C.RAMYA ramya at research.iiit.ac.in
Thu Jun 7 15:02:27 CEST 2007


    This is continuation to my previous mail. I am trying to simulate a
molecule using mdrun but i am getting errors.

After 2 steps i got

  " Warning: 1-4 interaction between 245 and 251 at distance 1.922 which
is larger than the 1-4 table size 1.000 nm
These are ignored for the rest of the simulation. This usually means your
system is exploding, if not, you should increase table-extension in your
mdp file. "

and then finally the program is quitting giving the message.

   "Number of grid cells is zero. Probably the system and box collapsed"

i am unable to sort out the real problem of this.I have tried increasing
the grid size and also table-extension,but still i am getting the same

Can someone suggest me where i am going wrong and what is to be done???Is
this problem because of the compiler???


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