From: Marcelo C. R. Melo (melomcr_at_gmail.com)
Date: Sat Feb 12 2022 - 11:46:50 CST
Hi Francesco,
If you are just continuing a QM/MM MD simulation, you do not need to change
the qmConfigLine. You can just ask NAMD for another 100000 steps with the
"run 100000" command.
All you need to do to continue the simulations is to set the initial
positions, velocities, and box dimensions using the restart files from your
previous simulations. For extending MD runs, the fact that this is a QM/MM
simulation does not change anything for NAMD.
Best,
Marcelo
On Sat, Feb 12, 2022 at 11:44 AM Francesco Pietra <chiendarret_at_gmail.com>
wrote:
> Hi all
> I would like to use the keyword RESTART (of which I have no previous
> experience at all) to run in batches a very long QMMM with namd-mopac. If I
> understand, the keyword RESTART should be added to the qmConfigLine of the
> first completed run of, say,100000 steps.
>
> In order to continue the QMMM for further 100000 steps, what should the
> 'run' keyword indicate in config file of namd? 100000 or 200000?
>
> Thanks for advice
>
> francesco pietra
>
This archive was generated by hypermail 2.1.6 : Tue Dec 13 2022 - 14:32:44 CST