Re: About restarting QM-MM simulation

From: Eric Smoll (ericsmoll_at_gmail.com)
Date: Wed Feb 13 2019 - 12:48:05 CST

Hi,

You asked how to increase the number of SCF iterations above the default.
Try something like this:

%scf
MaxIter 500
end

Best,
Eric

On Wed, Feb 13, 2019 at 8:34 AM Francesco Pietra <chiendarret_at_gmail.com>
wrote:

> 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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