[gmx-users] pdb2gmx does not recognize residues
Rolf Erwin Isele-Holder
Rolf.Isele at rwth-aachen.de
Fri May 15 10:11:59 CEST 2009
I'm trying to set up a box with methane. Therefore I wrote a small pdb file which looks like this:
ATOM 1 CH4 CH4 1 1.0 1.0 1.0 1.0 0.0
ATOM 2 CH4 CH4 2 0.5 0.5 0.5 1.0 0.0
ATOM 3 CH4 CH4 3 0.0 0.0 0.0 1.0 0.0
Unfortunately when using bdb2gmx on this file, the message: " Residue 'C' not found in redsidue database" is shown.
Why does gromacs not recognize that it is not supposed to look for a residue called 'C' which does not exist, but a residue called 'CH4' which is contained in ffG43a1.rtp ?
Does anybody know the answer?
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