[gmx-users] LINCS Fatal error

[Mark Abraham]

On 9/03/2012 4:27 PM, rama david wrote:
> Hi GROMACS specialist,
> I am using MARTINI forcefield,
> My mdp file contain following parameter
>
> constraint_algorithm     = Lincs
> unconstrained_start      = no
> lincs_order              = 4
> lincs_warnangle          = 90
> gromacs output is
> Step 0, time 0 (ps)  LINCS WARNING
> relative constraint deviation after LINCS:
> rms 2155.597709, max 3283.297607 (between atoms 1676 and 1675)
> bonds that rotated more than 90 degrees:
> so what to do???
> Please give me the valuable suggestion
>

http://www.gromacs.org/Documentation/Terminology/Blowing_Up

Mark