Re: [gmx-users] how to add hydrogen ions

2011-02-03 Thread Olga Ivchenko
Thank you for your reply. I am not planning to simulate proton transfer in gromacs. Just it could be nice to see possible interaction. best, Olga 2011/2/3 Erik Marklund > Mark Abraham skrev 2011-02-03 11.59: > > On 3/02/2011 9:18 PM, Olga Ivchenko wrote: >> >>> Dear Gromacs Users, >>> >>> I wo

Re: [gmx-users] how to add hydrogen ions

2011-02-03 Thread Erik Marklund
Mark Abraham skrev 2011-02-03 11.59: On 3/02/2011 9:18 PM, Olga Ivchenko wrote: Dear Gromacs Users, I would like to replace some of my water molecules with H+ ions, or add hydrogen ions to my water box. Please could you advice me how to do it? I'm not aware of any force field that implement

Re: [gmx-users] how to add hydrogen ions

2011-02-03 Thread Mark Abraham
On 3/02/2011 9:18 PM, Olga Ivchenko wrote: Dear Gromacs Users, I would like to replace some of my water molecules with H+ ions, or add hydrogen ions to my water box. Please could you advice me how to do it? I'm not aware of any force field that implements hydrogen cation (because it is unph