[gmx-users] Fwd: Fwd: geometry optimization of metalloenzyme

the nvt input, especially how to combine these with the freezegrps/freezedim commands. Do anybody have any tips or helpful examples? On Thu, Apr 2, 2020 at 9:26 PM Justin Lemkul wrote: > > > On 4/2/20 3:23 PM, Nadia Elghobashi-Meinhardt wrote: > > Hello everyone, > > > >

Re: [gmx-users] Fwd: geometry optimization of metalloenzyme

uot;free(): invalid next size (fast) Aborted" What do these messages indicate? Problem in memory allocation? On Thu, Apr 2, 2020 at 9:26 PM Justin Lemkul wrote: > > > On 4/2/20 3:23 PM, Nadia Elghobashi-Meinhardt wrote: > > Hello everyone, > > > > I am trying to

[gmx-users] Fwd: geometry optimization of metalloenzyme

Hello everyone, I am trying to minimize the potential energy of a metalloenzyme containing Ni and Fe atoms. What is the best way to constrain (fix?) the position of the active site atoms during the geometry optimization? I have tried introducing bonds with relatively high force constants and

[gmx-users] geometry optimization of metalloenzyme

Hello everyone, I am trying to minimize the potential energy of a metalloenzyme containing Ni and Fe atoms. What is the best way to constrain (fix?) the position of the active site atoms during the geometry optimization? I have tried introducing bonds with relatively high force constants and