Hi
When i perform mdrun for energy minimization, I found an error revealed
segmentation fault. Please explain me
--
**
Ithayaraja M,
Research Scholar,
Department of Bionformatics,
Bharathiar University,
Coimbatore 641 046,
Tamil Nadu
India
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of file
'GR.top'
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors
---
--
**
Ithayaraja M,
Research Scholar,
Department of Bionformatics,
Bharathiar University
only 59 particle variation found out of 230 ligand coordinates.
On 8 October 2011 12:22, ITHAYARAJA ithayar...@gmail.com wrote:
Dear Sir,
I am actually simulating my protein with its ligand so I incorporated all
ligand (3) coordinates to my protein .gro file and placed its .itp file
also
. the ligand
particles were scattered out of the pocket when I was doing configuration
(editconf -bt triclinic -f trp1.pdb -o trp2.pdb -d 0.85). I was using
GROMOS96 43a1 force field.
Please help me to get out of this problem.
--
**
Ithayaraja M,
Research Scholar,
Department of Bionformatics,
Bharathiar
Dear Sir,
when i am doing energy minimization (grompp), i found following error
CMD : grompp -f em.mdp -c proteinGR_b4ion.gro -p proteinGR.top -o
proteinGR_b4ion.tpr
WARNING 1 [file em.mdp, line unknown]:
Unknown or double left-hand 'coulomtype' in parameter file
checking input for internal
Hi
I am working with RHEL 6 beta, I unable to install the FFTW package while
installation I found the following error,
make[3]: Leaving directory `/home/Ithayaraja/Desktop/
fftw-3.3.1-beta1/tools'
make[2]: Leaving directory `/home/Ithayaraja/Desktop/fftw-3.3.1-beta1/tools'
Making all in m4
make
Is there any option to do the same. help
me.
Program grompp, VERSION 4.0.7
Source code file: ../../../../src/kernel/toppush.c, line: 947
Fatal error:
Atomtype NR not found
--
**
Ithayaraja M,
Research Scholar,
Department of Bionformatics,
Bharathiar University,
Coimbatore 641 046,
Tamil Nadu
to -1,
but normally it is better to fix the problem
guide me to address this error...
Thanks in advance...
--
**
Ithayaraja M,
Research Scholar,
Department of Bionformatics,
Bharathiar University,
Coimbatore 641 046,
Tamil Nadu
India
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gmx-users mailing listgmx-users@gromacs.org
http
Dear sir,
I struck with the following error when i perform energy minimization. I
unable to understand what did it mean? please make me clear.
So kindly do the needful.
Fatal error:
Atomtype CR1 not found
--
**
Ithayaraja M,
Research Scholar,
Department of Bionformatics,
Bharathiar University
but the following error also found,
File input/output error:
index.ndx
I can do nothing by this simple statement, please help me, Sir
Regards with,
Ithayaraja M..
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Please search the archive
Dear Sir,
Above error was solved but the system has raised a following new error,
i.e.,
Fatal error:
52 atoms are not part of any of the T-Coupling groups
How do I find which atom file has problem?
help me to solve this problem...
--
**
Ithayaraja M,
Research Scholar,
Department
reference for your notice, likewise can we do simulation work?
Dong Long, Yuguang Mu, Daiwen Yang Molecular Dynamics Simulation of Ligand
Dissociation
from Liver Fatty Acid Binding Protein Plos, 2009.
On 13 June 2011 10:09, ITHAYARAJA ithayar...@gmail.com wrote:
Dear Sir,
Greeting!
I
regards with,
--
**
Ithayaraja M,
Research Scholar,
Department of Bionformatics,
Bharathiar University,
Coimbatore 641 046,
Tamil Nadu
India
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Thank you for your informative reply, Sir,
Now I understood the problem but when i was tried with another ligand (GSSG)
It could be simulated. Later I found error for different ligand.
please give me the solution, what sort of force field should be applied?
On 9 May 2011 21:27, ITHAYARAJA
this problem.
Thank you, Sir
--
**
Ithayaraja M,
Research Scholar,
Department of Bionformatics,
Bharathiar University,
Coimbatore 641 046,
Tamil Nadu
India
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http
Hi Dear,
I found a fatal error as I running pdb2gmx command, Which shows that
incomplete ring in HIS341. I am very confused what it's meant and how do i
solve the problem?
Please any body give me a reasonable solution for that
thank you
--
--
*With love and gratitude of,*
Ithayaraja M
the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
End of gmx-users Digest, Vol 79, Issue 114
**
--
--
*With love and gratitude of,*
Ithayaraja M,
Research Scholar,
Department of Bionformatics,
Bharathiar University
--
Ithayaraja M,
Research Scholar,
Department of Bionformatics,
Bharathiar University,
Coimbatore 641 046,
Tamil Nadu
India
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http://lists.gromacs.org/mailman/listinfo/gmx-users
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