[gmx-developers] Potential Function modification

Mohammadiarani, Hossein hm2006 at wildcats.unh.edu
Mon Dec 10 19:33:04 CET 2018


I am interested in using my own potential function formula in GROMACS since using table potential is very expensive. Could you give me the files and directions I may work on them to modify potential functions as well as cross terms? My new model is a combination of Buckingham and LJ. Also I want to define my own cross terms formula for new potentials. Can I modify GROMACS file and codes after installing it on Linux or I should reinstall it after modifications of source codes?

Thank you,

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