This program takes a CP2K trajectory output,
processed by VMD AIMD simulation of a single
hydroxide anion and water molecules as an input
and:
1. Identifies the hydroxide anion
2. Produces coordination numbers
3. Produces a dataframe identifying
water residues and hydroxide anion
dtg67 / hydroxideaimd Goto Github PK
View Code? Open in Web Editor NEWTaking a water-hydroxide AIMD simulation for g(r)