Abstract
A modified and generalized velocity scaling (VS) scheme to integrate equations of motion (EOM) for constant temperature and/or pressure molecular dynamics (MD) simulations in the framework of the leapfrog algorithm is presented. This modified VS scheme (MVS) enables us to integrate EOM with a velocity dependent force such as a friction term easily maintaining the accuracy of the leapfrog (Verlet) algorithm. The scaling factor in the MVS does not depend on the detailed expression of the friction term. Therefore, it can be incorporated in various constant temperature and/or pressure methods. The accuracy of integrations in the MVS and original VS was compared in a Lennard-Jones fluid. It is confirmed that the MVS holds the Verlet's accuracy, while original VS fails.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
