[gmx-users] the LINCS and SETTLE constraint connection matrices are mass weighted
gmx3 at hotmail.com
Thu Apr 1 11:40:40 CEST 2010
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.
> 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
> 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.
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