[gmx-users] cg

[Kai Zhuang]

you need to manually edit the .top file to change the spc water to the
flexable form:

Edit .top file, Change #include "spc.itp" to:
#ifdef FLEX_SPC
#include "flexspc.itp"
#else
#include "spc.itp"
#endif


On 7/12/05, Gregory Ross Bowman <grb22 at cornell.edu> wrote:
> 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
> 
> 
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-- 
Kai Zhuang
BioMedical Engineering @ University of Toronto
kai dot zhuang at gmail dot com
6478314789