[gmx-users] Energy minimizations with gmx3.2

[Marc Vogt]

No problem.  I currently use the GROMOS96 43a2 Forcefield. 

Marc

> 
> 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
> > 
> 
> 
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