[gmx-users] not referencing ffamber03.hdb

Höfling Martin martin.hoefling at gmx.de
Mon Mar 23 10:06:44 CET 2009

Am 23.03.2009 um 03:45 schrieb Jack Shultz:

Hey Jack,

> WARNING: atom HB1 is missing in residue LYSH 124 in the pdb file
>        You might need to add atom HB1 to the hydrogen database of  
> residue LYSH
>        in the file ff???.hdb (see the manual)

isn't amber using LYN and LYP for lysines? Anyways - comparing your  
atomnames in your residue with the ones listed in the ffamberXX.rtp  
file should reveal, which atom is not correctly named or missing.


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