From: João Ribeiro KS (jribeiro_at_ks.uiuc.edu)
Date: Tue Mar 14 2017 - 07:35:06 CDT

Dear Jrhau,

what do you mean by "save the result"? Everything that you do with QwikMD
is automatically saved.

If you are on the "Easy Run" you just need to press the Run button after
you load the simulation or after the simulation is complete. If you are on
the "Advanced Run" and you completed the last protocol step, just extend
the last step, by selecting the last protocol and pressing "+" and then
pressing the Run button. If you are did not complete the last step, just
press the Run button.

Best

Joao
On Tue, Mar 14, 2017 at 7:27 AM jrhau lung <jrhaulung_at_gmail.com> wrote:

> Dear Joao:
> My situation is a little bit different. I finished a 10ns MD
> simulation, save the result and close the program. When I open the program
> again, could I extend the simulation from the 10ns point ? Sorry for the
> odd question. Thanks!
>
> sincerely,
>
> Jrhau
>
> 2017-03-14 20:18 GMT+08:00 João Ribeiro KS <jribeiro_at_ks.uiuc.edu>:
>
> Dear Jrhau,
>
> please correct me of I'm wrong, you start your simulation and after a
> while you pressed "Finish" and then you want to extend the simulation? For
> this you don't need to press save, you just need to press the Run button
> again. QwikMD will save your options automatically.
>
> QwikMD will check if the files necessary to restart/resume the simulation
> were generated (*.restart.*), since the dcd files don't contain all the
> necessary information to restart/resume a simulation.
>
> I hope this helps
>
> Best
>
> Joao
>
> On Tue, Mar 14, 2017 at 4:08 AM jrhau lung <jrhaulung_at_gmail.com> wrote:
>
> Dear VMD friends:
> If I would like to extend a MD simulation in QwikMD after press
> "FInish" button and save file, is starting all over again from the
> beginning the only option? Is it possible to upload the *.cdc file and
> resume and extend the MD simulation? Thanks!
>
> sincerely,
>
> Jrhau
>
> --
> ……………………………………………………...
> João Vieira Ribeiro
> Theoretical and Computational Biophysics Group
> Beckman Institute, University of Illinois
> jribeiro_at_ks.uiuc.edu
> +1 (217) 3000380 <(217)%20300-0380>
>
>
> --
……………………………………………………...
João Vieira Ribeiro
Theoretical and Computational Biophysics Group
Beckman Institute, University of Illinois
jribeiro_at_ks.uiuc.edu
+1 (217) 3000380