anirban polley wrote:
Dear Sir,
I am looking for local pressure where I am using
gromacs-4.0.2_localpressure.tar
<ftp://ftp.gromacs.org/pub/tmp/gromacs-4.0.2_localpressure.tar.gz>
package. I have download it from
ftp://ftp.gromacs.org/pub/tmp
The error which it gives during running to make tpr file, is given below
-------------------------------------------------------
Program grompp_mpi, VERSION 4.0.2_localpressure
Source code file: gmx_fatal.c, line: 481
Fatal error:
Too many warnings (1),
/home/anirban/gromacs402localpressure/bin/grompp_mpi terminated.
If you are sure all warnings are harmless, use the -maxwarn option.
-------------------------------------------------------
The warning which it gives during running to make tpr file, is given below
WARNING 1 [file popc-sm-chol-assymmetric-bilayer.top, line unknown]:
The largest charge group contains 11 atoms.
Since atoms only see each other when the centers of geometry of the charge
groups they belong to are within the cut-off distance, too large charge
groups can lead to serious cut-off artifacts.
For efficiency and accuracy, charge group should consist of a few atoms.
For all-atom force fields use: CH3, CH2, CH, NH2, NH, OH, CO2, CO, etc.
Sir, now, could you please tell me where I have done mistake? In the
README file, it is written that it will give localpressure.dat file
automatically. But I could not do it.
The error message is clear. You have a charge group containing 11 atoms, which
is far larger than charge groups normally are. Revise your parameters to give
something more reasonable. If you are comfortable with the 11-atom charge
group, then increase the -maxwarn option, as grompp has told you.
-Justin
Thank you very much for you kind help,
Anirban Polley
------------------------------------------------------------------------
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--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
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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