[gmx-users] charmm36 proteins

Hello all, Does anyone know if there is a working version of charmm36 proteins forcefield converted for gromacs? Thank you. -Dina -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Ma

Re: [gmx-users] charmm36 proteins

Thanks Justin. I will just modify the existing charmm files for gromacs to make the charmm36 version. I just wanted to see if anyone had already done this, so as not to redo something that's already been done. -D On Wed, Aug 14, 2013 at 6:31 PM, Justin Lemkul wrote: > > > On 8/14/13 6:22 PM,

[gmx-users] converting pdb of protein+ATP+water+ion into gromacs files

Hello, I am trying to convert a protein+ATP+water+ion system pdb into gromacs files. I need to use the existing water and ion coordinates. I can convert the protein part using pdb2gmx and grompp fine. But, I do not know how to process the solvent and ion coordinates separately and combine them t

Re: [gmx-users] converting pdb of protein+ATP+water+ion into gromacs files

got it. Thanks Justin. On Wed, Oct 23, 2013 at 4:37 PM, Justin Lemkul wrote: > > > On 10/23/13 4:28 PM, Dina Mirijanian wrote: > >> Hello, >> I am trying to convert a protein+ATP+water+ion system pdb into gromacs >> files. I need to use the existing wat