Editing ChargeCalculator:FAQ (section)

=There are more NMR states (models) in my file. Can I run ACC on all, or just a few selected states?=

By default, only the first NMR model is loaded from files with multiple models annotated as such. The same holds true for multiple molecules in sdf format - only the first molecule will be loaded. However, '''ACC''' can run on any number of molecules at a time, as long as each molecule is uploaded in a separate file.

Therefore, if your input file contains more NMR states, you must first separate your initial file into multiple files, each containing a single NMR state of interest to you. Compress these files as .zip. Upload the .zip archive with all models into '''ACC''', and you can compute atomic charges for all models in a single '''ACC''' run.

For example, say you have a .pdb file containing 15 NMR models, and you wish to run '''ACC''' for models 1-5. Copy the records belonging to model 1 into a file called model1.pdb. Then the records belonging to model 2 into a file called model2.pdb, and so on. Put these 5 files with unique names into a .zip archive, which you can then upload into '''ACC'''. Once you upload, you will see that '''ACC''' has detected each of the models separately.