[gmx-users] Unknown bond_atomtype when trying to use charm27 with cgenff
994phij at gmail.com
Sun Nov 27 12:51:47 CET 2016
>FWIW, we have a complete CHARMM36 + latest CGenFF available at our website to save you some pain: http://mackerell.umaryland.edu/charmm_ff.shtml#gromacs
That looks helpful. Thanks.
>So if it finds a bonded interaction that involves an atom type
>it doesn't know about (e.g. you have a type in ffbonded.itp but not
>ffnonbonded.itp, which I bet is the case here) you get a fatal error.
Got it! It's a little more subtle that that though.
so it's loading the bonded parameters before the non-bonded, it needs
to be the other way around. I'd never have worked that out on my own.
Now to fix the next error.
Thanks for the help!
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