Dear All,
I am doing AIFDEM calculations for a dimer. I realized that, if I have a large number of atoms for monomer 1, the program does not read monomer 2. When I reduced the number of atoms (of only monomer 1) to a certain limit, the program could read both monomers and run smoothly. When I reverse the case, it does not work, i.e. when I reduce the number of atoms of monomer 2 and leave monomer 1 untouched, it does not read monomer 2. The question is, for the AIFDEM calculations, are there any limitations in the number of atoms for fragment 1?
Your help is highly appreciated.
Mohamed.
There are no intentional limitations, and I have not witnessed this behavior. Can you please post an example (input file and the error that you get in the output)?
Hello Mohamed,
Thank you for the questions. In addition to jherbert’s request (You may build a model system that can reproduce the error if the actually system is confidential), which version of Q-Chem were you using for this calculation?
Thank you for your comment. When I see your comment “there is no limitation”, I tried to figure out where the problem is instead of raising an issue from nothing. Now I am running some jobs for three days and waiting for them to finish. once, I get them finished I will let you know what happened.
There is nothing confidential but I need to make sure whether the problem is from me or not before sharing additional information.