Also, you may use the pull code in gromacs,
Alexander
вт, 24 дек. 2019 г. в 07:47, Александр Лашков :
> May be you should add intermolecular interaction as is in FEP calculation
> for protein-ligand complex.
> Alexander Lashkov
>
> вт, 24 дек. 2019 г., 3:05 Raphaël Robidas :
>
>> Hello all,
>>
>>
May be you should add intermolecular interaction as is in FEP calculation
for protein-ligand complex.
Alexander Lashkov
вт, 24 дек. 2019 г., 3:05 Raphaël Robidas :
> Hello all,
>
> I am running free energy perturbation calculations to determine the
> absolute affinity of a weak ligand. To prevent
Hello all,
I am running free energy perturbation calculations to determine the
absolute affinity of a weak ligand. To prevent dissociation and increase
sampling, the first few lambda states introduce a harmonic restraint via
the intermolecular interactions feature. The problem is that my ligand
di
Hello,
we have not been able to port everything from the group scheme to verlet
yet, so some things will be unsupported in 2020.
For those things I would advice people to stick to 2019 for the time
being, while we are working on porting the remaining things over for the
2021 release next year.
Hi GROMACS users,
The official release of GROMACS 2019.5 is available!
The fifth patch release fixes several issues found since the previous
patch release of GROMACS 2019.
We encourage all users of the 2019 series to update to 2019.5.
Please see the link to the release notes below for more det
Dear Paul,
I just installed the Gomacs 2020 rc1 for testing and would like to give some
feedback.
As we are working partly with the flexible Williams force field, it is
nessecary to use Buckingham potential.
Until now this was only possible when using group cutoff scheme.
I was excited to here
