ITHAYARAJA wrote:
Dear Sir
Greetings!
I am following every gromacs applications based on your manuals. I now
get stuck in grompp -energy minimization step during generation of .tpr
file for my ligand and protein. the error which i found is the following,
Ignoring obsolete mdp entry 'title'
Ignoring obsolete mdp entry 'cpp'
Back Off! I just backed up mdout.mdp to ./#mdout.mdp.5#
WARNING 1 [file em.mdp, line unknown]:
Unknown or double left-hand 'coulomtype' in parameter file
checking input for internal consistency...
processing topology...
Opening library file /usr/share/gromacs/top/
ffG43a1.itp
Opening library file /usr/share/gromacs/top/ffG43a1nb.itp
Opening library file /usr/share/gromacs/top/ffG43a1bon.itp
Opening library file /usr/share/gromacs/top/ff_dum.itp
Generated 279 of the 1225 non-bonded parameter combinations
-------------------------------------------------------
Program grompp, VERSION 4.0.7
Source code file: ../../../../src/kernel/toppush.c, line: 947
Fatal error:
Atomtype CB not found
-------------------------------------------------------
Sir, I couldn't understand what did it refers to? So I kindly request
you spare your little time from your busy schedule to solve this problem.
You're mixing and matching force fields. Atom type CB does not exist in
Gromos96 43A1, it comes from the deprecated ffgmx force field.
-Justin
Thank you, Sir
--
**
Ithayaraja M,
Research Scholar,
Department of Bionformatics,
Bharathiar University,
Coimbatore 641 046,
Tamil Nadu
India
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
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