Quote:Varnon Aug 29th 9:37 amIn according to my knowledge, yes. If there are different parameters for the same kind of atom, the order is given by the .nwchemrc file and the last one is the folder in which you are running the job.
I never tried, but I think you can prepare an amber.par file with only the data that you want to change and the others will be taken from the other amber.par file.
Thank you Varnon. I have one more question. Are the 'Q' flags necessary in the amber.par file for any QM atoms with modified parameters. I have seen in the following page http://nwchemgit.github.io/index.php/QMMM_Appendix#Generation_of_new_fragment_files that the newly created atom types are flagged with Q. My case is just modifying parameters though. And when the topology file was created I did see the atom types defined as QM atoms with the prepare module were all 'Q' flagged. So just wondering when 'Q' flags are needed to be considered.
Best,
Tee
|