Dear all,<br>I was minimising a protein structure. I added polar
hydrogens to the protein by some program and then proceeded for the
energy minimisation. I chose Conjugate Gradient of 1000 steps with
emtol as 100. The mdrun came out with the following error.
<br><br>" During neighborsearching, we assign each particle to a grid<br>based on its coordinates. If your system contains collisions or parameter<br>errors that give particles very high velocities you might end up with some
<br>coordinates being +-Infinity or NaN (not-a-number). Obviously, we cannot<br>put these on a grid, so this is usually where we detect those errors.<br>Make sure your system is properly energy-minimized and that the potential
<br>energy seems reasonable before trying again.<br><br>Variable ci has value -2147483648. It should have been within [ 0 .. 17052 ]"<br><br>Can anybody please help me in identifying my mistake?<br>Thanks in advance.
<br>Yours truly
<br>Supti Mukhopadhyay<br>PhD Student, NIMHANS, Bangalore, India.<br clear="all"><br>-- <br><br>