AFIRサンプル

Elementary questions

Elementary questions
YU Kaneko June 28, 2019, 9:55 a.m. #76

Dear GRRM developers,

Very recently, I became a new user of GRRM17. I managed to perform MC-AFIR calculation for exploring new reaction between different two molecules.  I have three question now.

Question 1 :  I would like to understand the meaning of "Fragment" and "Part". In "MC-AFIR", "part" means the index of molecules for generating initial configration of geometry. I found same question and answer (  Applying artificial force in SC-AFIR , https://afir.sci.hokudai.ac.jp/documents/manual/32) "Fragment" means the index of atoms that is applied to AFIR external force during reaction searching.   If so, if I could guess the atoms of reaction area properly, the whole calculation time could be reduced.

Question 2: What is the usage of "GRRM17.out" ?  If it is something for summarizing reaction pathway, I would like to use it.

Question 3: When I could not found the desired or supposed reaction pathway among the extracted reaction pathways, could  large value setting for NFault or GAMMA be effective ? In my understanding, NFault just limits the number of reaction patth collection, and GAMMA limits the walkable energy hieght during TS survey. If you have effective option,  I would like to know.

Best regards,

Yu Kaneko