On 10/05/2011 3:10 AM, Justin A. Lemkul wrote:
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
Spelling is particularly important when dealing with literal-minded
computers. You have to get it right.
Mark
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
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