Carla Jamous wrote:
Hi everyone,
please I have an important question:
When I continue my simulation, I do: tpbconv -s .tpr -extend -s .tpr
mdrun -v -s
.tpr -cpi .cpt -cpo .cpt -o .trr -c .gro -x .xtc -e .edr -g .log
At one point of my simulation, I had a problem, the directory that
contains all my topology and parameter files has been deleted.
So does it affect my simulation? Does gromacs need the topology and
parameters at each step or does it stock all of these in the .tpr file?
The .tpr file contains all the necessary coordinates, velocities, simulation
parameters, and topology information. There is no repetitive reading from your
.top file. So if you lost your .top, you can still run a simulation. Just
don't lose your .tpr file, too...
-Justin
Thank you
Carla
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
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