Thank you very much for your help.
I think that I finally got this straight.
Cheers,
Rui
On 27 September 2016 at 11:26, Hannes Loeffler
wrote:
> On Tue, 27 Sep 2016 11:08:45 +0100
> Rui Neves wrote:
>
> > However, what I would like to know is:
> > At the beggining of th
. So you will not need state B parameters for
> those terms.
>
> However, you will need to state state B terms for proper and improper
> dihedrals though.
>
> Refer to the papers by Boresch, et al. from 1999.
>
> Cheers,
>
> Billy
>
> On 27 September 2016 at 03:3
the parameters of the force
field that parameterizes both ligands?
Thank you for any help,
Regards,
Rui Neves
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Dear Gromacs users,
I am trying to perform a pKa calculation of a Cys in a thioredoxin-protein
(Trx) using the FEP implementation of Gromacs 5.1.0.
I am transforming the charge in CYS to that of a CYM in 10 equally-spaced
lambda steps, and then turning off the vdw radii of the hydrogen (HS) in
th
