VMD-L Mailing List

From: João Ribeiro KS (jribeiro_at_ks.uiuc.edu)
Date: Tue Mar 14 2017 - 07:18:16 CDT

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