Thank you for such a detailed response. The explanation was very helpful.
On Sat, Jan 4, 2020 at 10:00 PM Kenny Goossens
wrote:
> Hi Shakkira,
>
> In each of the consecutice iterations of the GROMOS force field, a
> reparameterization of the constants was performed in order to reproduce
>
Very informative and interesting. I was using 54a7 forcefield with GROMACS
2018.4. I was confused with mdp parameters. Which version of GROMACS should
I use if I want to employ 54a7 force field?
On Sat, 4 Jan 2020, 22:00 Kenny Goossens,
wrote:
> Hi Shakkira,
>
> In each of the consecutice
On 1/4/20 11:29 AM, Kenny Goossens wrote:
Hi Shakkira,
In each of the consecutice iterations of the GROMOS force field, a
reparameterization of the constants was performed in order to reproduce
experimental data for various molecules (in the case of the GROMOS suite,
parameterization is
Hi Shakkira,
In each of the consecutice iterations of the GROMOS force field, a
reparameterization of the constants was performed in order to reproduce
experimental data for various molecules (in the case of the GROMOS suite,
parameterization is mainly fitted to free enthalpy of solvation).
