<br><br>Hi<br>The system is "one lysozyme + water " running on 16 nodes.<br><br><br>After => Energy minimization of the solvated system<h4>Relaxation of solvent and hydrogen atom positions: Position restrained MD</h4>
Then, the error was shown.<br>-------------------------------------------------------<br>Program mdrun_mpi, VERSION 4.0.5<br>Source code file: domdec.c, line: 3651<br><br>Fatal error:<br>A charge group moved too far between two domain decomposition steps<br>
This usually means that your system is not well equilibrated<br>-------------------------------------------------------<br><br><br><font size="4">The energy minimization is as follows <br></font><pre><font size="4">; Parameters describing what to do, when to stop and what to save<br>
integrator = steep Algorithm (steep = steepest descent minimization)<br>emtol = 1.0 Stop minimization when the maximum force < 1.0 kJ/mol<br>nsteps = 500000 Maximum number of (minimization) steps to perform<br>
nstenergy = 1 Write energies to disk every nstenergy steps<br>energygrps = System Which energy group(s) to write to disk</font><br></pre><br><br>But, the above error is still there.<br>My understanding is that "A charge group moved too far between two domain decomposition steps" comes from the bad water sampling. The bad water sampling will make the charge groups too close. The, they are against each other sharply and leave each other with a high speed.<br>
<br><br>How to solve the problem ?? <br><br>Thank you<br>Lin<br><br><br><br><br><br><br><br><br><br>