[gmx-users] LINCS error

[Justin A. Lemkul]

This is an issue that has been discussed a lot on the list.  The typical reasons
for LINCS errors can be found here:

http://wiki.gromacs.org/index.php/Errors#LINCS_warnings

Quoting vijay kumar hinge vijay <vijaybioinfo2 at gmail.com>:

> hello users,
>
> i am using gromacs 3.3 version on unix platform
> i got these error while running MD simulation of 89 aa in spc216 water for
> 10ns at step 4088373 time 8176.55 .i had used force field 4a1(official
> distribution)
> hear I'm sending  .mdp file also
> error which i got is

> ; Berendsen temperature coupling is on in two groups
> Tcoupl              =  berendsen
> tc-grps             =  Protein  SOL   NA+
> tau_t                 =  0.1         0.1   0.1
> ref_t                 =  300        300   300

Also note that this is a bad idea - never couple solvent and ions separately. 
Make an index group with both components merged into one group.

-Justin


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Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul at vt.edu | (540) 231-9080
http://bevanlab.biochem.vt.edu/Pages/Personal/justin/

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