Dear Gromacs users,
Could you please help me to find out what the problem is.
I use command
pdb2gmx -f C:\Soft\Gromacs\Input\formaldehyde.pdb -o outputName.gro -p
outputName.top
formaldehyde.pdb looks like this:
COMPND UNNAMED
REMARK 1 PDB to MMOD atom-numbering translation table; the mmod numbers
REMARK 1 pertain to the .dat file from which this file was created,
REMARK 1 not to one created from this file:
REMARK 1 PDB: 1 2 3 4
REMARK 1 MMOD: 1 2 3 4 /
HETATM 1 C01 UNK 0 0.000 0.302 0.000 0.00 0.00 0
HETATM 2 O02 UNK 0 0.000 1.510 0.000 0.00 0.00 0
HETATM 3 H03 UNK 0 -0.960 -0.262 0.000 0.00 0.00 0
HETATM 4 H04 UNK 0 0.960 -0.262 0.000 0.00 0.00 0
CONECT 1 3 4
CONECT 1 2
CONECT 1 2
CONECT 2 1
CONECT 2 1
CONECT 3 1
CONECT 4 1
END
Gromacs output is
-------------------------------------------------------
Program pdb2gmx, VERSION
Source code file: C:\Program Files\Microsoft Visual
Studio\MyProjects\pdb2gmx\pdb2gmx\resall.cpp, line: 493
Fatal error:
Residue 'UNK' not found in residue topology database
-------------------------------------------------------
Thanx for Using GROMACS - Have a Nice Day
Thank you in advance
---------------------------------
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