Igor Leontyev
- Email: ileontyev@ucdavis.edu
- Registered on:
- Last connection: 12/10/2015
Issues
Activity
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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