Re: [gmx-users] mdp options in GROMACS 4.5.5

ore. -Justin Mohammad From: Mark Abraham To: gmx-us...@gromacs.org; mohammad.r0...@yahoo.com Sent: Wednesday, 7 June 2017, 13:02:46 Subject: Re: [gmx-users] mdp options in GROMACS 4.5.5 Hi,You almost certainly don't want to use version 4.5.5. It's many years old, slow an

Re: [gmx-users] mdp options in GROMACS 4.5.5

. Mohammad From: Mark Abraham To: gmx-us...@gromacs.org; mohammad.r0...@yahoo.com Sent: Wednesday, 7 June 2017, 13:02:46 Subject: Re: [gmx-users] mdp options in GROMACS 4.5.5 Hi,You almost certainly don't want to use version 4.5.5. It's many years old, slow and contains

Re: [gmx-users] mdp options in GROMACS 4.5.5

Hi, You almost certainly don't want to use version 4.5.5. It's many years old, slow and contains many bugs that have been fixed. Get a new version installed ;-) Mark On Tue, 6 Jun 2017 17:49 João Henriques wrote: > Yeah, I just checked and GMX < 4.6 does not come with Verlet (the list I > mean

Re: [gmx-users] mdp options in GROMACS 4.5.5

Yeah, I just checked and GMX < 4.6 does not come with Verlet (the list I mean, not the integration). /J On Tue, Jun 6, 2017 at 5:45 PM, João Henriques wrote: > Hi! > > I'm not sure Verlet was already implemented in GMX 4.5.5, but check the > manual for that version (or the closest one). > > Che

Re: [gmx-users] mdp options in GROMACS 4.5.5

Hi! I'm not sure Verlet was already implemented in GMX 4.5.5, but check the manual for that version (or the closest one). Cheers, /J On Tue, Jun 6, 2017 at 3:27 PM, wrote: > Hi All, > I have used below mdp options in GROMACS version 5.0.4. ; minim.mdp - used > as input into grompp to generate

[gmx-users] mdp options in GROMACS 4.5.5

Hi All, I have used below mdp options in GROMACS version 5.0.4. ; minim.mdp - used as input into grompp to generate em.tpr integrator = steep ; Algorithm (steep = steepest descent minimization) emtol = 1000.0; Stop minimization when the maximum force < 1000.0 kJ/mo