[gmx-users] Minimization Question

[Anthony Cruz]

Thank you.
I going to try it.


On Monday 06 June 2005 9:34 am, Diego Enry wrote:
> > Hi Users:
> > I want to rum a minimization in two steps. The first part using steepest
> > descent at then using conjugate gradient. How I could setup this
> > minimization
> > in order that the secondpart start at the same point that the first part
> > end??
>
> explaining it better
>
> files you need:
> cg.mdp
> after_em.gro
> em.trr
> em.edr  (not sure it is needed but I allways use)
> topology.top
>
> file you'll create:
> cg.tpr
>
> command line to continue the minimization from last frame of previous
> simulation:
> grompp  -f cg.mdp  -c after_em.gro  -t em.trr  -e em.edr  -p
> opology.top  -o cg.tpr
>
> > Best wishes,
> > Anthony
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