[gmx-developers] Add vdw-repulsive-lambdas and vdw-attractive-lambdas in free energy calculation

Berk Hess hess at kth.se
Thu Mar 26 11:25:30 CET 2020


We do not have this functionality. If you really want it, you could code 
it yourself.



On 2020-03-26 09:35, Du, Yu wrote:
> Hi GMX-developers,
> 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?
> --
> Du, Yu
> PhD Student,
> Shanghai Institute of Organic Chemistry
> 345 Ling Ling Rd., Shanghai, China.
> Zip: 200032, Tel: (86) 021 5492 5275

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