Re: [gmx-users] how can i restrain Zn ion during simulations

2018-02-19 Thread Harry Mark Greenblatt
BS”D I am currently running simulations for protein-RNA complex. However i have to include one Zn ion which is coordinated by 4 cysteine residues. when i performed energy minimization itself zinc displaces. How can i restrain to Zn, or to freeze Zn during simulations. You probably should use

Re: [gmx-users] how can i restrain Zn ion during simulations

2018-02-14 Thread Justin Lemkul
On 2/12/18 10:29 AM, vijayakumar gosu wrote: Dear gromacs users, I am currently running simulations for protein-RNA complex. However i have to include one Zn ion which is coordinated by 4 cysteine residues. when i performed energy minimization itself zinc displaces. How can i restrain to Zn,