[gmx-users] Question about "atom" field in .top / .itp file vs ffnonbonded.itp

Eric Smoll ericsmoll at gmail.com
Wed Jul 9 23:08:38 CEST 2014

Hello Gromacs Users,

Can the atom field (e.g., "H") of a .top / .itp file differ from the atom
field of the .gro file and, for instance, the ffnonbonded.itp file?  What
are the restrictions here?

My guess is that the .top /.itp will reference with the ffnonbonded.itp
with the type field only (e.g., opls_900). But can the atom tags differ
between these two files ("HA" vs "H", for instance). Can both atom tags
differ from the tags in the .gro file?


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