[gmx-users] Error with pdb input

Lara Bunte lara.bunte at yahoo.de
Wed Nov 9 17:50:55 CET 2011


Hello

I got the following error (my command is pdb2gmx -f coord.pdb -water tip3p ) : 


Warning: Number of atoms in coord.pdb is 0

Software inconsistency error:
Trying to deduce atomnumbers when no pdb information is present



My pdb file has the following structure

HEADER my molecules name
ATOM 1    5.33618975678115     -0.07916062770658      1.39429663262701       n
ATOM 2    6.73371782109540     -2.15676333272371      0.62908982963763       c
ATOM 3    9.03483733311025     -2.20332618463802      0.65509246122614       o
ATOM 4    5.38645647191591     -4.30702600755030     -0.22693721129824       n
ATOM 5    2.79934580695015     -4.52186897159807     -0.44786509349390       c
ATOM 6    1.68306568299327     -6.40460311779204     -1.24068079528474       o
ATOM 7    1.48545702127742     -2.26124629061096      0.37342878111953       c


The numbers are cartesian coordinates in Bohrs

Thanks for help
Regards
Lara
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