parm MTR1_counterIon_water_bulk.parm7 trajin MTR1_counterIon_water_bulk-run-01.nc reference MTR1_counterIon_water_bulk-run-01.rst7 center '!@H= & !:MG= & !:NA= & !:CL= & !:WAT=' mass origin autoimage '!@H= & !:MG= & !:NA= & !:CL= & !:WAT=' center '!@H= & !:MG= & !:NA= & !:CL= & !:WAT=' mass reference trajout centered.MTR1_counterIon_water_bulk-run-01.nc run quit