[gmx-users] Extracting information from trajectory

Robert Cordina robert.cordina at strath.ac.uk
Tue Mar 31 13:18:53 CEST 2020


Hi,

I want to run numerous equilibrations of pure systems (i.e. numerous identical molecules in a box) and then extract multiple measurements (multiple bond angles, bond lengths, dihedrals etc.), and I will need to do this for all the molecules in the system once equilibrium is reached.  Any suggestions as to the best approach to automate this information extraction please?

Thanks in advance for your help.

Best regards,

Robert


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