[gmx-users] Energy minimizations with gmx3.2

[Marc Vogt]

Sure:

title               =  mitwasser
cpp                 =  /lib/cpp
define              =  -DFLEXIBLE
constraints         =  none
integrator          =  l-bfgs
dt                  =  0.002    ; ps !
nsteps              =  10000
nstlist             =  10
ns_type             =  grid
coulombtype         = Switch
vdw-type            = Switch
rlist               =  1.0
rcoulomb            =  1.0
rvdw                =  1.0
;
;       Energy minimizing stuff
;
emtol               =  10.0
emstep              =  0.01
epsilon_r           = 1


Apparently you should be able to use emtol = 1.0, but I start to get
problems converging to lower than 10.0 with my system.  

hope this helps,

Marc

> 
> Hi Marc!
> 
> Could you send your em mdp file with shift and  l-bfgs?
> 
> TIA,
> Cheers,
> 
> --------------------------
> Alan Wilter Sousa da Silva
> --------------------------
> D.Sc. - IBCCF/UFRJ
> Bolsista Pesquisador LAC-INPE
> São José dos Campos (SP), Brasil
> www.lac.inpe.br/~alan
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