Bug #3210
rerun does not reproduce dVcoul/dl
Status:
New
Priority:
Normal
Assignee:
-
Category:
core library
Target version:
-
Affected version - extra info:
Affected version:
Difficulty:
uncategorized
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.