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Igor Leontyev

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12/10/2015

11:07 AM GROMACS Bug #1873 (Closed): dEkin/dl parallelization issue
It looks there is a parallelization bug in computation of "dEkin/dl" term in free energy simulations.
I simulate ddG...

07/23/2014

12:37 AM GROMACS Bug #1569 (Rejected): Unreasonable energy with "coulombtype=Switch"
Testing with gmx-5.0 different schemes of Long-Range electrostatics for
NMA liquid I noticed unreasonable behavior ...

05/29/2009

01:19 PM GROMACS Bug #332: Can not invert matrix, determinant =
I used gmx 4.0.5 (parallel on 4 cpu) for this calculation.
12:46 PM GROMACS Bug #332: Can not invert matrix, determinant =
In my simulation the initial and final configurations are identical for all atoms with a machine precision. Could be ...
11:08 AM GROMACS Bug #332: Can not invert matrix, determinant =
The system is quite complex and its dynamics depends on the quilaity of the minimized structure due to long relaxatio...
03:41 AM GROMACS Bug #332: Can not invert matrix, determinant =
Guys, the minimization with corrected "csettle.c" seems to be running now, but output configuration as well as all i...

05/28/2009

09:59 AM GROMACS Bug #332: Can not invert matrix, determinant =
Created an attachment (id=378)
output and tpr-file
09:55 AM GROMACS Bug #332 (Closed): Can not invert matrix, determinant =
The error appears each time when I am trying to minimize structure
protein+internal+external solvent). The initial st...
04:31 AM GROMACS Bug #331 (Closed): Minimization error "Can not invert matrix, determinant ="
The error appears each time when I am trying to minimize the structure
(protein+internal+external solvent). The init...

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