[gmx-users] (no subject)

[Yogesh Sharma]

greetings everyone

I was following protein ligand complex tutorial.

EM run was fine even with double precision.

Steepest Descents converged to Fmax < 1000 in 101 steps
Potential Energy  = -2.71399964872904e+06
Maximum force     =  9.15885947946535e+02 on atom 4411
Norm of force     =  1.98296351352040e+01

But when I proceeded to nvt or npt equlibriation run. I am getting

starting mdrun 'SOL'
50000 steps,    100.0 ps.
 segmental fault core dumped.

To troubleshoot I checked .gro file for atom 4411.

459TRP    NE1 4411   5.806   5.696   4.267

33678SOL     OW 4411   5.925  11.717   8.738

I am attaching picture here for 4411 atom containing residues for reference.

Both of the atoms are inside box parameters.

 I even decreased temperature to 1K  or  30K but all in vain

Can you help me with this? Thank you.
 *  with  regards*
*Yogesh Sharma*