Dear Members
Kindly guide How to find the energy of the particular bond for all the nstep in one go in a MD calculation. Particular Bond energy can be find easily for a single structure. But if we want to calculate bond energy (example: C-OH) in a compound under external effects after each time interval "dt" in one go then what will be the possible method ?
Best wishes
Masood
UNIST, Republic of Korea
Kindly guide How to find the energy of the particular bond for all the nstep in one go in a MD calculation. Particular Bond energy can be find easily for a single structure. But if we want to calculate bond energy (example: C-OH) in a compound under external effects after each time interval "dt" in one go then what will be the possible method ?
Best wishes
Masood
UNIST, Republic of Korea
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