[gmx-developers] Add vdw-repulsive-lambdas and vdw-attractive-lambdas in free energy calculation
duyu at sioc.ac.cn
Thu Mar 26 09:36:07 CET 2020
Before filing my first issue in the brand new GROMACS site on GitLab, I would like to ask for some advice in the dev mail list first.
It will be appreciated if GROMACS have more control on van der Waals decouping in free energy calculation, i.e. adding vdw-repulsive-lambdas and vdw-attractive-lambdas options.
I notice that OpenMM can fulfill this function in Michael R. Shirts's paper (https://doi.org/10.1021/ct501047e).
Is it possible to realize it in GROMACS?
Shanghai Institute of Organic Chemistry
345 Ling Ling Rd., Shanghai, China.
Zip: 200032, Tel: (86) 021 5492 5275
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-developers