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Setup, I/O, and Basic questions
Jump to new posts Re: how to deal with the corsol output by rmv @ 08/17/18 10:45 AM

If you want your questions answered, you must be kind to the readers, and not ignore requests to attach longer listings as .txt files, as outlined in the READ BEFORE POSTING topic. The output appears to be an unnormalized correlation function.
Molecular Dynamics
Jump to new posts Re: Targeted MD not pulling Ala10 to target by rmv @ 08/14/18 04:44 PM

That file does not have a new radius for the Ca++ ion.
Setup, I/O, and Basic questions
Jump to new posts Re: can't read trajectory unit in charmm by lennart @ 08/14/18 02:00 AM

Is this specific to the corsol module? Can you read the trajectory using some other command such as "coor dyna firstu 51"?
Parameter Set Discussion
Jump to new posts Re: problem of Cgen FF by Caez @ 08/12/18 04:20 PM

I had the same condition of yours. About the error message from cgenff_charmm2gmx.py: 1. make sure your residue name conforms to the definition as stated in the .py file. "UNK" may not be the correct residue name. 2. The code was based on older versi