[gmx-users] simulation in DPPC lipid bilayer

prasun kumar prasun30 at gmail.com
Mon Sep 22 13:31:40 CEST 2008

Dear Users

I am trying to do a simulation in lipid using DPPC12a.pdb.I have done all
the necessary changes rewuired.I am using FFGMX force field
while doing positional restarined step its giving following error:

Range checking error:
Explanation: During neighborsearching, we assign each particle to a grid
based on its coordinates. If your system contains collisions or parameter
errors that give particles very high velocities you might end up with some
coordinates being +-Infinity or NaN (not-a-number). Obviously, we cannot
put these on a grid, so this is usually where we detect those errors.
Make sure your system is properly energy-minimized and that the potential
energy seems reasonable before trying again.

Variable ci has value -2147483648. It should have been within [ 0 .. 125 ]

But during energy minimization step I got a message that energy minimization
converges in 18 steps but dint reach the cuttoff value you specified.

I am eager to know when a person gets this type of error

Kindly help me

Waiting for your invaluable suggestions

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