While running protein-ligand complex md simulations after running
genbox -cp complex_newbox.gro -cs spc216.gro -o complex_solv.gro -p topol.top
i am getting error like..
Fatal error:
Atomtype CG3C51 not found
someone please help me to resolve this problem
Thank you so much
Prashanth s Javali
That error shouldn't be coming from genbox, which doesn't parse the contents of the topology. You could get it from grompp, however.
The error means you're either mixing and matching force fields (never do this) or simply using an older version of the CHARMM force field that does not include CGenFF. Get the CHARMM36 port from http://mackerell.umaryland.edu/charmm_ff.shtml#gromacs - it has everything you need.
yeah..
I did the mistake by using old CHARMM force field..thank you soo much Justin Lemkul sir
Thanks a lot
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