Re: [gmx-users] Adding FE2+ parameters

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

Re: [gmx-users] Adding FE2+ parameters

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

Re: [gmx-users] Adding FE2+ parameters

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

Re: [gmx-users] Adding FE2+ parameters

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