Re: [gmx-users] Gromacs-5.1.2 Checkpoint/restart example

Yes On Tue, 26 Apr 2016 08:12 Husen R wrote: > Hi, > > > Thanks for your reply. > > There is no state.cpt or state_prev.cpt file. > > In equilibration part 1 the resulting checkpoint files : nvt.cpt and > nvt_prev.cpt > In equilibration part 2 the resulting checkpoint files :

Re: [gmx-users] Gromacs-5.1.2 Checkpoint/restart example

Hi, Thanks for your reply. There is no state.cpt or state_prev.cpt file. In equilibration part 1 the resulting checkpoint files : nvt.cpt and nvt_prev.cpt In equilibration part 2 the resulting checkpoint files : npt.cpt and npt_prev.cpt In Production MD the resulting checkpoint files :

Re: [gmx-users] Gromacs-5.1.2 Checkpoint/restart example

Hi, On Tue, 26 Apr 2016 06:19 Husen R wrote: > Hi all, > > I tried to run this gromacs tutorial ( > > http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/lysozyme/01_pdb2gmx.html > ) > in order to understand how checkpoint/restart works in Gromacs-5.1.2. > >

Re: [gmx-users] Gromacs-5.1.2 Checkpoint/restart example

Hi all, I tried to run this gromacs tutorial ( http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/lysozyme/01_pdb2gmx.html) in order to understand how checkpoint/restart works in Gromacs-5.1.2. Based on running that tutorial I found that mdrun automatically checkpoint even

Re: [gmx-users] Gromacs-5.1.2 Checkpoint/restart example

Hi, Thanks a lot ! I'll try it,.. Regards, Husen On Sun, Apr 24, 2016 at 6:54 PM, Justin Lemkul wrote: > > > On 4/24/16 12:04 AM, Husen R wrote: > >> Dear all, >> >> is there any complete documentation discussing checkpoint/restart in >> Gromacs-5.1.2 ? >> I found this link

Re: [gmx-users] Gromacs-5.1.2 Checkpoint/restart example

On 4/24/16 12:04 AM, Husen R wrote: Dear all, is there any complete documentation discussing checkpoint/restart in Gromacs-5.1.2 ? I found this link that discuss checkpoint ( http://www.gromacs.org/Documentation/How-tos/Extending_Simulations) and this link that discuss restart (

[gmx-users] Gromacs-5.1.2 Checkpoint/restart example

Dear all, is there any complete documentation discussing checkpoint/restart in Gromacs-5.1.2 ? I found this link that discuss checkpoint ( http://www.gromacs.org/Documentation/How-tos/Extending_Simulations) and this link that discuss restart (