[gmx-users] Re: Problem in grompp

Arlan Gonçalves asg2000 at bol.com.br
Sat Sep 11 23:20:49 CEST 2004

Hello Alok,
        Try to follow this order, before the energy minimization, where ache is the name of your pdb file:

pdb2gmx -f ache.pdb -o ache.gro -p ache.top

editconf -bt cubic -f ache.gro -o ache.gro -c -d 0.65

genbox -cp ache.gro -cs spc216.gro -o ache_st.gro -p ache.top

make_ndx -f ache

                      Arlan da Silva Gonçalves

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