Re: [gmx-users] Continue simulation from the specific time

Thanks! 2013/5/29 Dr. Vitaly Chaban > If the frame was saved to the trajectory file, just extract it with > > trjconv -dump $timeframe -o conf.gro > > and continue your MD. > > No need for any additional energy minimizations, of course. > > Dr. Vitaly Chaban > > > > > > > On Wed, May 29, 2013 a

Re: [gmx-users] Continue simulation from the specific time

Aside from original question, you will probably want to initialize velocities (gen_vel) in order to evolve a different trajectory rather than repeating previous one. Dr. Vitaly Chaban On Wed, May 29, 2013 at 1:00 PM, Dr. Vitaly Chaban wrote: > If the frame was saved to the trajectory file,

Re: [gmx-users] Continue simulation from the specific time

If the frame was saved to the trajectory file, just extract it with trjconv -dump $timeframe -o conf.gro and continue your MD. No need for any additional energy minimizations, of course. Dr. Vitaly Chaban On Wed, May 29, 2013 at 12:45 PM, Андрей Гончар wrote: > Hello, I've got a questio

[gmx-users] Continue simulation from the specific time

Hello, I've got a question. Is there a way to continue MD simulation, not from last state but from specific time of MD? Say we have made a MD, have analysed it and have found an interresting molecule conformation at specific frame. Can we continue from this point or we should extract this frame, ma