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General Questions and Answers / Re: classical optimization and molecular dynamic
« on: August 7, 2018, 16:49 »
Thank you for your answer
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General Questions and Answers / Re: classical optimization and molecular dynamic
« on: August 3, 2018, 17:57 »
Thank you for your prompt response.
Please tell me in NVT:
A. Is calculations separately for each temperature should be done or in each MD calculation a temperature range can be monitored?
B. In separate calculations, which temperature is the temperature of the system? (Reservoir temperature, final temperature or temperature of initial velocity)?
Thanks
Please tell me in NVT:
A. Is calculations separately for each temperature should be done or in each MD calculation a temperature range can be monitored?
B. In separate calculations, which temperature is the temperature of the system? (Reservoir temperature, final temperature or temperature of initial velocity)?
Thanks
3
General Questions and Answers / classical optimization and molecular dynamic
« on: August 1, 2018, 22:12 »
Hi
A. Is classical optimization suitable for decorated carbon nanotube structures or should another method be used instead?
B. Which type of molecular dynamics is better to calculate adsorption energies in a wide range of temperatures with good accuracy?
Thanks
A. Is classical optimization suitable for decorated carbon nanotube structures or should another method be used instead?
B. Which type of molecular dynamics is better to calculate adsorption energies in a wide range of temperatures with good accuracy?
Thanks
4
General Questions and Answers / Re: molecular dynamic and optimize Geometry
« on: February 11, 2018, 05:15 »
Thank you for your reply,
In an article I read: "The coordinates cannot be calculated simply by system relaxation from density functional theory (DFT) simulations because DFT cannot estimate van der Waals forces correctly, and these play an important role in the interaction between the nanotube and the amino acid".
is it correct?
In an article I read: "The coordinates cannot be calculated simply by system relaxation from density functional theory (DFT) simulations because DFT cannot estimate van der Waals forces correctly, and these play an important role in the interaction between the nanotube and the amino acid".
is it correct?
5
General Questions and Answers / molecular dynamic and optimize Geometry
« on: February 7, 2018, 05:36 »
Hi
A. What are the differences between molecular dynamic simulation and optimize Geometry?
B. Which one is more suitable to determine the relative coordinates of the nanotubes and molecules on their surface (for energy and forces calculations )?
A. What are the differences between molecular dynamic simulation and optimize Geometry?
B. Which one is more suitable to determine the relative coordinates of the nanotubes and molecules on their surface (for energy and forces calculations )?
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