Are these parameters Ok to proceed with production or should I extend the equilibration further for more ns?
Your NPT parameters don’t look fully stable yet. The RMSD and pressure/density values are still showing large fluctuations, which means the system has not equilibrated completely. Before moving to the production run, check the RMSD plot, density, temperature, and potential energy trends they should plateau and fluctuate around the set values. I would recommend extending the NPT equilibration for a few more nanoseconds until those parameters stabilize.
Dear Sunidhi Bhatt Thank You for reply.... after extending the equ. time
How about these values?
Property Average Err. Est. RMSD Total Drift Units
Potential Energy −2.51 × 10⁶ 78 1817 −291 kJ/mol
Temperature 299.996 0.017 0.790 0.024 K
Pressure 0.127 1.0 83.61 2.54 bar
Volume 1789.6 0.14 2.84 −0.45 nm³
Density 1035.1 0.079 1.63 0.25 kg/m³
- Badges
- Science topic
- Similar topics
- Organizational Psychology
- Training