Hi,
I wanted to know the correct way to use the script fix_top_for_charmm.pl.
i did the following :
fix_top_for_charmm.pl grompp -f em.mdp -c b4em.gro -o em.tpr
grompp grompp -f em.mdp -c b4em.gro -o em.tpr -maxwarn 999 2>&1 1>/dev/null
Success! .top file did not need fixing for CHARMM forcefield.
grompp -f em.mdp -c b4em.gro -o em.tpr
it gives the followig error
ERROR 0 [file "topol.top", line 533]:
No default Ryckaert-Bell. types
Any help will be appreciated.
thanks in advance
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