From: oguz gurbulak (gurbulakoguz_at_yahoo.com)
Date: Thu Sep 27 2012 - 07:40:35 CDT
I run md simulations in order to
equilibrate a box of molecules. The target experimental density value is 1.261
g/cm3. But I reached 1.245 g/cm3 for density value after a 10 ns simulation.
Can I use these molecules with this density value for my initial structure ? or
Should I continue to run md simulations to get the experimental density value
1.261 g/cm3 ?
Could you please share your
thoughts and advice with me ?
Thanks for the help.
This archive was generated by hypermail 2.1.6 : Tue Dec 31 2013 - 23:22:37 CST