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1 Applying artificial force in SC-AFIR
Seiji Mori June 27, 2018, 5:40 p.m. #29

 When performing an AFIR calculation (using the keyword SC-AFIR ), it is supposed that we apply an “artificial” force between fragments. In the case of the SC-AFIR, it is applied between two fragments of the same system (e.g. two atoms A and B of one molecule ACB). The parameter that we can manipulate in the input to create different SC-AFIR are the gamma value (in kJ/mol) and the chosen fragments with a keyword Target, we can define which atoms we want to involve as fragments to generate different AFIR paths. Now, I was wondering how we can define that the force that is going to be applied to the fragments is only attractive or only repulsive? It should be related to a rho parameter written in the GRRM17 paper of J. Comput. Chem. 2017, which is either -1.0 or 1.0. We found the “Adding AFIR function” page (https://afir.sci.hokudai.ac.jp/documents/manual/32) that includes adding “-“ to apply a negative force to two fragments in a MC-AFIR input file. Is there a way to do this in SC-AFIR? I can’t find the “Local search by single-component algorithm” page (https://afir.sci.hokudai.ac.jp/documents/manual/35).

We just found a keyword such as “Target = 1,4,10,12”, which keyword is different from MC-AFIR file.

 

Thank you very much for your help.

  • Re:
    Satoshi Maeda

    In SC-AFIR, paths of both attractive and repulsive forces are computed in default. There is an option to disable calculations of paths of repulsive forces (see: SC=NegativeOFF).

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