About restarting QM-MM simulation

From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Wed Feb 13 2019 - 09:32:54 CST

Hello
How can NAMD-ORCA QM-MM simulations be correctly restarted? I mean in the
context of namd.config in Example1 tutorial:

structure XXX_A1_box_ion.psf
> coordinates XXX_A1_box_ion.pdb
>
> # Output Parameters
> binaryoutput no
> outputname XXX_A1_out
> outputenergies 1
> outputtiming 1
> outputpressure 1
> binaryrestart yes
> dcdfile XXX_A1_out.dcd
> dcdfreq 1
> XSTFreq 1
> restartfreq 100
> restartname XXX_A1_out.restart

In particular when no SCF convergence was not yet reached (in favorable
cases, info says that SCF convergence is close to be reached), so that
XXX_A1_out.restart was not provided.

I was also unable to find on ORCA manual how to increase the number of SFC
iterations above the default 125.

Thanks for advice
francesco pietra
PS I understand that the ORCA calculation can be carried out separately but
I have some reasons now to let NAM-ORCA working together.

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