[gmx-users] Error in Conjugate Gradient Minimization

[Arneh Babakhani]

Hello,

*When trying to do CG minimization, I keep getting the following error:*

Converted 0 out of 0 CUBICBONDS to morse bonds for mol 8
processing coordinates...
double-checking input for internal consistency...
ERROR: can not do Conjugate Gradients with constraints (12309)
There were 3 warnings
-------------------------------------------------------
Program grompp, VERSION 3.3.1
Source code file: grompp.c, line: 1109

Fatal error:
There were 1 error(s) processing your input

*Does anyone know what's going on here?

In my mdp file, I have set:*
cpp = /usr/bin/cpp ; location of cpp on linux
constraints = none
integrator = cg
nsteps = 1000
;
; Energy minimizing stuff
;
emtol = 100
emstep = 0.01
nstcgsteep = 1000
nstcomm = 1
morse = yes
coulombtype = Shift
vdw_type = Shift
ns_type = grid
rlist = 1.0
rcoulomb = 1.2
rvdw = 1.2
rcoulomb_switch = 1.0


rvdw_switch = 1.0
epsilon_r = 6.0
Tcoupl = no
Pcoupl = no
gen_vel = no
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