[gmx-users] increasing run time estimate (Digest, Vol 13, Issue 73)

[Anton Feenstra]

Jason de Joannis wrote:
> But in the log file there are constraint warnings for every entry like this:
>    Rel. Constraint Deviation:  Max    between atoms     RMS
>        Before LINCS         0.007034  15884  15885   0.001293
>         After LINCS         0.000041   4706   4707   0.000005

That is normal.

It tells you that the maximum bond length deviation before applying 
constraints (LINCS) is 7 picometer, and after LINCS it is 41 attometer.


-- 
Groetjes,

Anton

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|  _   _  ___,| K. Anton Feenstra                                     |
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