[gmx-users] Energy minimizations with gmx3.2

[Alan Wilter Sousa da Silva]

Thanks Marc,

Just one thing else, which FF do you use?

Marc Vogt wrote:

> 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
>