[gmx-users] Lincs warning_set GMX_MAXCONSTRWARN to -1

Anjali Patel anjalipatel60316 at gmail.com
Sun Apr 7 12:09:14 CEST 2019

@Mark Abraham
 Thank you for your kind suggestion. I have checked all structures. After
the minimization eater molecules got close. i have changed all possible
input parameters. still got the same error can you please help to point out
where i am wrong? Here, i have used spc.itp and tip3p.itp of gromos53a5.ff.
i attaching my em.mdp file.
title               = Minimization      ; Title of run

; Parameters describing what to do, when to stop and what to save
integrator          = steep             ; Algorithm (steep = steepest
descent minimization)
emtol               = 1400.0    ; Stop minimization when the maximum force
< 10.0 kJ/mol
emstep          = 0.001      ; Energy step size
nsteps              = 50000             ; Maximum number of (minimization)
steps to perform
;nbfgscorr         = 10
;constraints       = none
;lincs-order       = 8
; Parameters describing how to find the neighbors of each atom and how to
calculate the interactions
nstlist             = 1                 ; Frequency to update the neighbor
list and long range forces
cutoff-scheme   = Verlet
ewald_rtol      = 1e-6
ns_type             = grid                  ; Method to determine neighbor
list (simple, grid)
rlist               = 1.2                   ; Cut-off for making neighbor
list (short range forces)
coulombtype         = PME                   ; Treatment of long range
electrostatic interactions
rcoulomb            = 1.2                   ; long range electrostatic
vdwtype         = PME
vdw-modifier    = Potential-shift
rvdw-switch     = 1.0
rvdw                = 1.2                   ; long range Van der Waals
pbc             = xyz               ; Periodic Boundary Conditions
DispCorr        = no

With regards
Anjali Patel
Research Scholar
Department of Physics
The M S University of Baroda, Vadodara-390002

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