[gmx-users] the LINCS and SETTLE constraint connection matrices are mass weighted

[Berk Hess]

Hi,

You can not use constraints with normal modes.
A user should not see software inconsistency errors,
we should add a check for constraints with nm.

Berk

> From: zhao0139 at ntu.edu.sg
> To: gmx-users at gromacs.org
> Date: Thu, 1 Apr 2010 17:28:47 +0800
> Subject: [gmx-users] the LINCS and SETTLE constraint connection matrices are mass weighted
> 
> Hi, 
> 
> What does this mean?
> 
> Program mdrun, VERSION 4.0.7
> Source code file: constr.c, line: 243
> 
> Software inconsistency error:
> constrain called for forces while not doing energy minimization, can not
> do this while the LINCS and SETTLE constraint connection matrices are
> mass weighted
> 
> Below is part of the .mdp file. I do not know which part is wrong cause
> it's hard for me to understand the error they described.
> 
> ; Parameters describing what to do, when to stop and what to save
> integrator      = nm        
> constraints     = hbonds
> emtol           = 1000.0       
> emstep          = 0.01          
> nsteps          = 500           
> 
> nstlist         = 1             
> ns_type         = grid          
> rlist           = 0.3           
> coulombtype     = Switch      
> vdwtype         = Switch
> rcoulomb        = 0.1           
> rvdw            = 0.1          
> pbc             = xyz         
> 
> Thanks for any explanations.
> 
> lina
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