[gmx-users] kinetically trapped in a local minimum???
#NGUYEN CONG TRI#
NGUY0045 at ntu.edu.sg
Sat Mar 15 09:51:48 CET 2008
Dear Gromacs users,
How can we know that the system is properly equilibrated or whether we should extend the equilibration step. Someone suggest that we look at the potential energy to see whether it has converged? Is it correct?
One more question, normally, we carry out the equilibration at 300K, don't we? How can we know that this temperature is enough and the system is not kinetically trapped in a local minimum? And if it is whether it affects the production run later on?
Please give me some advice on these. Thank you very much.
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