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Bug #3210

rerun does not reproduce dVcoul/dl

Added by Alexander Rathert 4 months ago. Updated 3 months ago.

Status:
New
Priority:
High
Assignee:
-
Category:
core library
Target version:
-
Affected version - extra info:
Affected version:
2019
Difficulty:
uncategorized
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Description

I have a 3nm box filled water and one NA ion, for which I do free energy calculations by varying the charge. If I run the system in Gromacs 2019.4 gmx energy gives

Energy                      Average   Err.Est.       RMSD  Tot-Drift
-------------------------------------------------------------------------------
dVcoul/dl                  -755.192         --    40.8921   -59.1342  (kJ/mol)

and for the rerun

Energy                      Average   Err.Est.       RMSD  Tot-Drift
-------------------------------------------------------------------------------
dVcoul/dl                  -587.285        6.2    26.6047    34.2127  (kJ/mol)

Doing the same in Gromacs 2018.8 gives identical values for dVcoul/dl.

topol.top (928 Bytes) topol.top Alexander Rathert, 11/20/2019 04:13 PM
npt.gro (179 KB) npt.gro Alexander Rathert, 11/20/2019 04:13 PM
nvt.mdp (2.01 KB) nvt.mdp Alexander Rathert, 11/20/2019 04:50 PM

History

#1 Updated by Erik Lindahl 3 months ago

  • Priority changed from Normal to High

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