[gmx-users] cg

[Gregory Ross Bowman]

Hi,

I'm trying to use cg for energy minimization.  I have constraints=none in
my mdp file but I still get the following error:

ERROR: can not do Conjugate Gradients with constraints (10389)

My mdp file is below.

Does anyone know how to overcome this?

Thanks.

Greg Bowman


title               =  1A6G
cpp                 =  /usr/bin/cpp
define              =  -DFLEX_SPC
constraints         =  none
integrator          =  cg
dt                  =  0.002    ; ps !
nsteps              =  4000
nstlist             =  10
ns_type             =  grid
rlist               =  1.0
rcoulomb            =  1.0
rvdw                =  1.0
;
;       Energy minimizing stuff
;
emtol               =  1000.0
emstep              =  0.1

And I ran: ( grompp -v -f em -c 1A6G_b4em -p 1A6G -o 1A6G_em ) > &
output.grompp_em