Re: [gmx-users] Extending a program

2017-02-23 Thread Tasneem Kausar
No its not needed. gmx convert-tpr will serve the perpose. In -extend option you can specify the extension (50ns/100ns). On Thu, Feb 23, 2017 at 4:33 PM, RAHUL SURESH wrote: > Okay > > In case I need to extend another 50ns should change mdp? > > > > On Thu, 23 Feb 2017

Re: [gmx-users] Extending a program

2017-02-23 Thread RAHUL SURESH
Okay In case I need to extend another 50ns should change mdp? On Thu, 23 Feb 2017 at 3:21 PM, Tasneem Kausar wrote: > If you have state.cpt file from the previous simulation, on extending the > simulation -cpi state.cpt will serve to read the last coordinate of

Re: [gmx-users] Extending a program

2017-02-23 Thread Tasneem Kausar
If you have state.cpt file from the previous simulation, on extending the simulation -cpi state.cpt will serve to read the last coordinate of your previous simulation. Use this command gmx mdrun -v -deffnm extend.tpr -cpi state.cpt On Thu, Feb 23, 2017 at 12:24 PM, RAHUL SURESH

Re: [gmx-users] Extending a program

2017-02-22 Thread RAHUL SURESH
dear Amir it is mandatory to change the mdp file? And what change should i do in that? On Thu, Feb 23, 2017 at 12:20 PM, Amir Zeb wrote: > Hello Rahul, > > Just extend the simulation time in mdp file and repeat the same commands as > you done for early 100 ns. > > Best! >

Re: [gmx-users] Extending a program

2017-02-22 Thread Amir Zeb
Hello Rahul, Just extend the simulation time in mdp file and repeat the same commands as you done for early 100 ns. Best! On Wed, Feb 22, 2017 at 10:47 PM, RAHUL SURESH wrote: > I have a 100ns simulated file.(md.xtc) I need to extend to another 100 ns. > > do i need

[gmx-users] Extending a program

2017-02-22 Thread RAHUL SURESH
I have a 100ns simulated file.(md.xtc) I need to extend to another 100 ns. do i need to make any change to mdp file.? I used the command *gmx convert-tpr -s md.xtc -extend 10 -o extend.tpr* *gmx mdrun -v -deffnm extend.tpr* -- *Regards,* *Rahul Suresh* *Research Scholar* *Bharathiar