[gmx-users] part number in extending simulation

Hsin-Lin Chiang jiangsl at phys.sinica.edu.tw
Sun Aug 28 08:21:40 CEST 2011


Hi,

Is part number in extending simulation in ver.4.5.4 cancelled?
Below is my shell script,

#!/bin/bash
a=/stathome/jiangsl/simulation/gromacs/d1GUJ_AB/4md
#running GROMACS
/stathome/jiangsl/soft/gromacs-4.5.4/bin/mdrun \
-nt 12 \
-s ${a}/md100ns.tpr \
-o ${a}/md100ns.trr \
-e ${a}/md100ns.edr \
-g ${a}/md100ns.log \
-c ${a}/md100ns.gro \
-cpo ${a}/md100ns.cpt \
-cpi ${a}/md50ns.cpt
#####################

In GROMACS ver.4.0.5, if I use this script I'll get files such as md100ns.part002.trr, 
md100ns.part002.gro, md100ns.part002.edr, and md100ns.part002.log.

But in ver.4.5.4 I only get md100ns.trr, md100ns.gro, md100ns.edr, and md100ns.log.

So, is the function of part number in extending simulation in ver.4.5.4 cancelled?

Hsin-Lin




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