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
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
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
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!
>
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
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