[gmx-users] Can a Serial MD simulation be continued in, Parallel?

Mark Abraham Mark.Abraham at anu.edu.au
Thu Jun 29 12:30:15 CEST 2006

Sridhar Acharya wrote:
> Hi,
> But will that not do a new simulation  rather than an exact continuation 
> of the previous simulation?

Only if you tell it to.... As it says in the documentation (for example, 
man grompp), you can supply the magic information for continuing 
simulations from the .edr and .trr files to either grompp or tpbconv and 
achieve exact restarts. Make sure you read the caveats on that manpage 
on the contents of your .mdp file.


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