[gmx-users] Query regarding water not settled

shalini muralikumar vinshal.shalini at gmail.com
Sat Nov 7 14:47:21 CET 2015

I am using gromacs 4.5 version after running a simulation with metal ion calcium, water as heteratom and phosphate as a ligand. I am getting an error after equilibration steps while running md run too many lincs error along with water not settled. What would be an appropriate troubleshoot to run my simulation successfully for 10ns. I checked my equilibration step for both temperature and pressure and the average was 299.9 k for temperature and 1.07 for pressure. During my energy minimization step potential energy was -9.07. 

Thanks and regards

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