[gmx-users] Minimization Question

[Diego Enry]

> 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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