[gmx-users] Parmbsc1 force-field

[Dan Gil]

Yes! Thank you so much.

On Fri, Mar 2, 2018 at 11:37 AM, Mark Abraham <mark.j.abraham at gmail.com>
wrote:

> Hi,
>
> This is not an official GROMACS offering, so as always, buyer beware. But
> the forcefield.doc file notes the source of the Na+ parameters as
> https://pubs.acs.org/doi/abs/10.1021/ja00131a018. Does that cover the
> question?
>
> Mark
>
> On Fri, Mar 2, 2018 at 5:20 PM Dan Gil <dan.gil9973 at gmail.com> wrote:
>
> > Hello, update here.
> >
> > I think there is a possibility that the parmbsc1 force-field updated on
> the
> > gromacs website has some incorrect values.
> >
> > In the parmbsc1 paper (https://www.nature.com/articles/nmeth.3658.pdf)
> > they
> > say they use Na+ parameters from this paper (
> > http://aip.scitation.org/doi/pdf/10.1063/1.466363).
> >
> > .        sigma (Å)    epsilon (kcal/mol)
> > Na+   2.350          0.1300
> >
> > Here is what I find in the GROMACS force-field.
> >
> > .        sigma (nm)    epsilon (kJ/mol)
> > Na+   0.2584        0.4184
> >
> > I would like to directly contact the author, but I have no means at the
> > moment.
> >
> > Best Regards,
> >
> > Dan
> >
> > On Thu, Mar 1, 2018 at 7:00 PM, Dan Gil <dan.gil9973 at gmail.com> wrote:
> >
> > > Hi,
> > >
> > > I am using the parmbsc1 force-field (http://www.gromacs.org/@api/d
> > > eki/files/260/=amber99bsc1.ff.tgz) in GROMACS. I am looking for the
> > > original paper where the Na+ and Cl- ion 12-6 Lennard-Jones are coming
> > > from, but I am having trouble finding them.
> > >
> > > The Amber17 manual suggests that this paper (
> > https://pubs.acs.org/doi/pdf/
> > > 10.1021/ct500918t) is the source for monovalent ions. But, the values
> > > from the GROMACS parmbsc1 force-field (ffnonbonded.itp) does not match
> > the
> > > values from the paper, I think.
> > >
> > > Could you point me to the right direction? Citing the original paper is
> > > something important to me, but I have apparently hit a dead end.
> > >
> > > Best Regards,
> > >
> > > Dan Gil
> > > PhD Student
> > > Department of Chemical and Biomolecular Engineering
> > > Case Western Reserve University
> > >
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