[gmx-users] how to set vdw_lambdas and coul_lambdas

[Александр Лашков]

Yes, but coul interaction is not needed decrease with this small step.
Alex

вт, 21 янв. 2020 г. в 13:31, Sadaf Rani <sadafrani6 at gmail.com>:

> Dear Gromacs users
>
> I am trying to run a free energy calculation of ligand with protein in
> which I am going to transform electrostatics going from lambda 0 to 1 when
> vdw interactions and restraints are there, and in the second step
> transforming vdw interactions while switching off electrostatics.
> The thing which is confusing me is how should I switch off any of the above
> parameters should all lambda should be set to 1 or zero? e.g for while
> transforming electrostaticss I am setting vdw_lambdas, coul_lambdas
> and restraint_lambdas as below:-
> vdw_lambdas              = 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
> 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
> coul_lambdas             = 0.00 0.05 0.10 0.15 0.20 0.25 0.30 0.35 0.40
> 0.45 0.50 0.55 0.60 0.65 0.70 0.75 0.80 0.85 0.90 0.95 1.00
> restraint_lambdas        = 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
> 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
>
> Is it the right way of doing this?
>
> I need your suggestions, please.
>
> Thanks
>
> Sadaf
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