Thanks Mark,
I am now set and rolling down.
Cheers.
On Tue, Sep 10, 2013 at 11:55 AM, Mark Abraham mark.j.abra...@gmail.comwrote:
You cannot mix the .gro and .pdb formats within the same file. One
approach is to direct the GROMACS tool to write the output in pdb
format simply by naming the output file with a .pdb suffix. Then you
can do such a pasting operation, and if you've preserved the format
correctly, proceed to use the resulting file in future GROMACS stages.
Mark
On Tue, Sep 10, 2013 at 11:10 AM, MUSYOKA THOMMAS
mutemibiochemis...@gmail.com wrote:
Dear Users,
I am using the ATB web server to build topologies of my ligands.
I have tried to include the ligand UNITED ATOM STRUCTURE (generated by
the
ATB) into my protein gro file generated by GROMACS by copying the
information in the lines starting with HETAM to the end of my protein gro
file and updating the number of molecules at the beginning of the file so
as to reflect the change.
However, i am getting an error when i run the editconf command = Fatal
error: Something is wrong in the coordinate formatting of file
../2oul_processed.gro. Note that gro is fixed format.
My ligand link is =
http://compbio.biosci.uq.edu.au/atb/download.py?session=14360
Can anyone tell me how to solve this.
Thank you
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*MUSYOKA THOMMAS MUTEMI
Mob nos **+27844846540**
B.Sc Biochemistry (Kenyatta University),MSc Pharmaceutical Science
(Nagasaki University)*
*PhD Student-Bioinformatics (Rhodes University)
*Skype ID- MUSYOKA THOMMAS MUTEMI
Alternative email - thom...@sia.co.ke
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