[gmx-users] RMSD reproducibility
ghosh.biplab at gmail.com
Mon Feb 15 18:21:46 CET 2016
Dear Gromacs Users,
I have the following question:
Suppose I repeat a simulation, keeping everything exactly the same.
What will happen to RMSD? Will it be exactly same with the previous run?
If not, then how much variation is expected?
To check this, I ran two independent simulations:
1) upto t=100ns using 216 processors and
2) upto t=200ns using 432 processors.
Everything else were kept unchanged!
The calculated RMSD for upto t=100ns was quite different.
Am I doing something wrong? Please explain.
Sent from my iPad
More information about the gromacs.org_gmx-users