Hello,
I ran the attached script but don't get all the output files needed to proceed to step6.2. Specifically, step6.1_equilibration.coor and step6.1_equilibration.vel and step6.1_equilibration.xsc are missing. The error makes sense a
I don't know why this happens although the configuration input from CHARMM GUI HMMM seem to have the "outputName" field needed to produce those files.. Did anyone come by this problem and where is the problem?