Hi Lennart,

Oh, I did just look at the LAVE> part, which only averaged the last 5000 steps of the simulation since I thought it was good enough to check my simulation result...

Well, after I tried averaging the pressure from the data in the output file, it did become smaller, but is still not exactly 1 atm.

Stage__Time (ns)____Ensemble used____Average Pressure (atm)
1______0-1_________NVT_______________17027_______________
2______1-1.5_______NPT__________________12.75_____________
3______1.5-6.5_____NVT__________________62.53_____________

However, I think that's because the way I arranged these three stages needs some corrections. The first stage had kind of exploded...

Thanks for your advices! I'll do another try!

Giselle


Last edited by Giselle; 08/27/10 10:22 AM.