[gmx-users] small note on constraints

Berk Hess gmx3 at hotmail.com
Tue Aug 3 17:14:37 CEST 2004

>When using constraints, the t-init time of the grompp file isn't used in
>the time output to pull.pdo.

When using the pull code you mean.

>Example: I started a run after 1 ns, the output time in md.log is 1001.000
>etc, but the pull.pdo just starts at 0.00, maybe an idea to use the t_init
>also there, so pasting pull.pdo's after eachother will become a bit easier. 
>This might also apply to the dgdl output of perturbation (not sure, never 

Thanks for reporting this, I'll fix it.

Note though that it is better to set init_step iso init_time.
tpbconv does this for you automatically.
Although I have just found a small error in the output
of eneconv with energy files not starting at step 0.

dgdl.xvg is already ok.


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