[gmx-users] LINCS Warnings in the middle of an MD run

paloureiro paloureiro at biof.ufrj.br
Wed Dec 26 17:42:49 CET 2001

Dear GROMACS users,

I read with great interest the discussion in December 14 about LINCS warnings during an MD run. It was suggested to run trjconv so as to change the number of decimal places, introducing in this way a small round-off error.
But I was left with some simple questions:
1)should I expect to have my output files (.trr or .gro) with 7 decimal places? I am not able but to see 3 in the .gro and 5 in the .trr files.
2)the small error will be introduced only in the .gro file created by trjconv?

Thanks in advance.

Pedro L. Loureiro

e-mail: paloureiro at biof.ufrj.br

Webmail System of the Carlos Chagas Filho Biophysics Institute

Federal University of Rio de Janeiro - Brazil


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