[gmx-users] sridhar at RERUNNING INTERRUPTED MD SIMULATION

[Dallas Warren]

Sridhar,

>I wonder how to go about. How to continue an MD simulation stopped
>abruptly.

tpbconv
see pg 241 or tpbconv -h

Will only continue though from the last frame of your trajectory file which 
has the coordinates and velocities.  So if in your md.mdp you have set this 
to happen infrequently then you will have to redo a major amount of the 
simulation.

Catch ya,

Dr. Dallas Warren
Research Fellow
Department of Pharmaceutical Biology and Pharmacology
Victorian College of Pharmacy
Monash University
381 Royal Parade
Parkville VIC 3010
dallas.warren at vcp.monash.edu.au
+61 3 9903 9083