[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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20111109/59498f8e/attachment.html>
More information about the gromacs.org_gmx-users
mailing list