[gmx-users] non-standard residue format
molteni at unisi.it
Thu Jun 24 17:37:57 CEST 2004
Dear gmx users,
I have to simulate a peptide containing non-standard aminoacids, some of
which have names consisting of 5 characters in the gromacs "rtp" file
(library). When I use pdb2gmx in order to build the topology from the pdb
file, the program considers the last character of the residue name as a
chain identifier. If I shift the residue name one space back in the pdb
file, the program reads this name starting from its second character (and
gives an error).
How can I put these 5-character-residue names in my pdb file, in order to
run pdb2gmx on it?
thanks in advance
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