[gmx-users] extending simulation without cpt file

Yongchul Chung yxc169 at case.edu
Thu Nov 4 00:25:46 CET 2010

Hello gmxers,

I am using GROMACS 4.0.3. I have original trr, edr, log and tpr file but
erased cpt file. However, I need to extend the simulation from the end of
the trajectory file. I know this will not be binary identical as stated here
(http://www.gromacs.org/Documentation/How-tos/Extending_Simulations). I used
following commands.

tpbconv -s topol.tpr -extend 102000 -o topolnew.tpr
mdrun -s topolnew.tpr

When I do this and run the simulation, for some reason, the simulation
starts from t=0 instead of t=102000. it seems like gromacs is writing the
file without recognizing it that it should start the trajectory from 102000
ps. Is this a known bug? If so, is there a way around to solve this problem?


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