Hello everyone,
I am trying to run a simple QMMM calculation of a phosphate anion solvated in water. I was following the instructions on http://nwchemgit.github.io/index.php/QMMM_Appendix#Preparing_QM.2FMM_calculations_from_scrat... to start with but I am getting an error saying
Directories used for fragment and segment files
./
Parameter files used to resolve force field parameters
./amber.par
Deleted existing sequence ./po4.seq
PDB geometry po4_prop.pdb
Created sequence ./po4.seq
A SEGMENT FILE COULD NOT BE FOUND FOR spce
Can anyone help me as to what I should do? I believe I need a spce.sgm file in my directory but I have no idea how to create one.
Thank you so much in advance!
Best,
Pubudu.
|