From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Thu Jan 26 2017 - 01:19:29 CST
hello:
I must apologize for this question, particularly as several years ago i
used orca with a mixed basis set
the good news are that now namd12-mopac2016 do work with openshell systems,
including transition elements,, and it is great
all the best
francesco pietra
On Wed, Jan 25, 2017 at 8:18 PM, Marcelo C. R. Melo <melomcr_at_gmail.com>
wrote:
> Hello,
>
> That seems to have escaped your attention. The isn't any keyword or option
> for that because NAMD has no influence over the method (B3LYP, HF, PM7,
> etc) or basis set chosen for a given simulation. Our documentation for
> QM/MM in NAMD does not try to cover every functionality offered by ORCA
> and/or MOPAC, nor will it ever try to. We do provide a way to send your
> multiple configuration lines to ORCA (and single configuration line to
> MOPAC) through NAMD by using the "qmConfigLine" keyword. If the
> functionality requires more extensive manipulations of the ORCA input file,
> you could use the "custom" quantum chemistry software interface, and the
> tcl script provided in the example in our website, to execute advanced
> manipulations of your input.
>
> If you are looking for a way to use different basis sets, you should go
> directly to ORCA's manual (https://orcaforum.cec.mpg.de/OrcaManual.pdf)
> and check what is required of your input file.
>
> For something as simple as changing the basis set for an element, a quick
> look in the manual shows you that one additional line in your NAMD
> configuration script would be enough:
>
> qmConfigLine "%%basis newgto C \"6-31G*\" end end"
>
> Best,
> Marcelo
>
> ---
> Marcelo Cardoso dos Reis Melo
> PhD Candidate
> Luthey-Schulten Group
> University of Illinois at Urbana-Champaign
> crdsdsr2_at_illinois.edu
> +1 (217) 244-5983 <(217)%20244-5983>
>
> On 25 January 2017 at 09:15, Francesco Pietra <chiendarret_at_gmail.com>
> wrote:
>
>> Hello:
>>
>> Unless it has escaped my attention there is no way with NAMD12-ORCA to
>> set different basis set for different elements of the QM part. It is a
>> common procedure (and need) with DFT calculations using a higher basis set
>> for transition elements than for protein H, C, N, O, S. Will that come with
>> more detailed notes?
>>
>> thanks
>>
>> francesco pietra
>>
>
>
> ---
> Marcelo Cardoso dos Reis Melo
> PhD Candidate
> Luthey-Schulten Group
> University of Illinois at Urbana-Champaign
> crdsdsr2_at_illinois.edu
> +1 (217) 244-5983 <(217)%20244-5983>
>
> On 25 January 2017 at 09:15, Francesco Pietra <chiendarret_at_gmail.com>
> wrote:
>
>> Hello:
>>
>> Unless it has escaped my attention there is no way with NAMD12-ORCA to
>> set different basis set for different elements of the QM part. It is a
>> common procedure (and need) with DFT calculations using a higher basis set
>> for transition elements than for protein H, C, N, O, S. Will that come with
>> more detailed notes?
>>
>> thanks
>>
>> francesco pietra
>>
>
>
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