MTD CV: &REACTION_PATH
sunshou... at yahoo.com.cn
Thu Oct 27 16:49:15 UTC 2011
I run 1D MTD with &REACTION_PATH (PCV). The input file as follows:
ATOMS 2 3 4 5 6 7 8
# DISTANCES_RMSD T
RANGE 0.01 10.0
I don't know whether it is correct or not. Could anyone tell me?
Still, there is another question, in 1D-metadynamics how can I get the
two function s(R) and z(R) as listed (1-2) in J. Chem. Phys. 125.
Thank you in advance and looking forward your reply.
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