[gmx-users] Mixed Solvent (H2O/CH3CN)

[Debashis Sahu]

Dear Gromacs users,
                             I have faced a problem recently for the NVT
simulation of a small organic receptor in acetonitrile solvent. I got the
following errors even varying the box sizes as well as the number of
solvent.

starting mdrun 'Giant Rising Ordinary Mutants for A Clerical Setup in water'
50000 steps,    100.0 ps.
step 11500, remaining runtime:   135 s          Segmentation fault (core
dumped)

To examine the effect of role acetonitrile, I have also used the mixed
solvent box(water and acetonitrile). I have observed the similar problem.
But it is interesting that when I have used simple water solvent box the
simulation running smoothly. Can anyone help me to overcome this problem.

with best wishes
*Debashis Sahu*
*Central Salt and Marine Chemical Research Institute*
*Bhavnagar, Gujarat*
*India, 364002.*