restarting simulation

From: Francesco Pietra (
Date: Mon Mar 14 2016 - 09:45:44 CDT


It occurred to me, systematically, that restarting a MD simulation (namd
2.10 on IBM nextscale cluster/2 Phi per node) from "old" files

bincoordinates ./MTA_0.2_20.restart.coor.old
binvelocities ./MTA_0.2_20.restart.vel.old
extendedSystem ./MTA_0.2_20.restart.xsc.old

# constraints
colvars on # provide a a colvarsConfig (and colvarsINput if
colvarsConfig ./
colvarsInput ./MTA_0.2_20.restart.colvars.state.old

resulted in error (.xsc.old file not found). With not "old' files there was
no problem.

thanks for advice

francesco pietra

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