On Tue, 10 Jan 2017 12:19:15 -0500
Justin Lemkul wrote:
> On 1/10/17 12:09 PM, CROUZY Serge 119222 wrote:
> > Hello Hannes
> >
> > I'm perfectly aware how you need to be careful in using metal
> > parameters - checking for which solvent and which coordination they
> > have been created for. In my
Hi,
They've been there in the GROMOS forcefield implementations in GROMACS ever
since Peter Tieleman's commit in 1999. If GROMOS themselves have never
documented them, then that is worrying to the point of "do something else."
A publication using any transition-metal parameterization without detai
On 1/10/17 12:09 PM, CROUZY Serge 119222 wrote:
Hello Hannes
I'm perfectly aware how you need to be careful in using metal parameters -
checking for which solvent and which coordination they have been created for.
In my case structural metal coordinated to protein amino acids...
I did try to
Hello Hannes
I'm perfectly aware how you need to be careful in using metal parameters -
checking for which solvent and which coordination they have been created for.
In my case structural metal coordinated to protein amino acids...
I did try to see in Li/Merz parameters which line could resemble