Incorrect formula and references in Manual for restricted bending force
Summary
Hi, I believe that the formula of Restricted bending force, Eq. 189, contains the following error.
- There should not be factor 2.
- There should be a minus sign at the beginning.
Also, on the same page, journal information of references (83) and (88) are swapped. (Titles and authors are correct.)
Current (incorrect)
83 M. Bulacu, N. Goga, W. Zhao, G. Rossi, L. Monticelli, X. Periole, D. Tieleman, and S. Marrink, “Improved angle potentials for coarse-grained molecular dynamics simulations,” J. Chem. Phys., 123 [11] (2005).
88 M. Bulacu and E. van der Giessen, “Effect of bending and torsion rigidity on self-diffusion in polymer melts: A molecular-dynamics study,” JCTC, 9 [8] 3282–3292 (2013).
They should be
83 M. Bulacu, N. Goga, W. Zhao, G. Rossi, L. Monticelli, X. Periole, D. Tieleman, and S. Marrink, “Improved angle potentials for coarse-grained molecular dynamics simulations,” J. Chem. Theory Comput., 9 [8] 3282–3292 (2013).
88 M. Bulacu and E. van der Giessen, “Effect of bending and torsion rigidity on self-diffusion in polymer melts: A molecular-dynamics study,” J. Chem. Phys., 123 [11] 114901 (2005).
Additional information
This error must have been inherited from the original paper Ref 83 (2013 JCTC).
Briefly looking at the code https://gitlab.com/gromacs/gromacs/-/blob/main/src/gromacs/listed_forces/restcbt.cpp, it seems the force is correctly calculated without factor 2 (otherwise one would notice this earlier).