Bug #190
rerun interaction energy components error
Description
Hello-
I am attempting to analyze the energy components of a biomolecular system in water. The original simulation ran fine, and the total energy looks reasonable. I am encountering a problem when attempting to use the -rerun option to compute interactions between specific energy groups. In this case, all interactions involving the solvent component report and LJ-SR energy of 10^32 kJ/mol, while other energy components appear normal. On the other hand, in the original simulation, the total LJ-SR (including the biomolecules and solvent) was roasonable at 6*10^4 kJ/mol. When doing the rerun I am using the same parameters as in the original simulation (simply specifying the solvent and ions as one energy group, and the biomolecules as seperate energy groups). I am using gromacs version 3.3.0, is there a bug or am I doing something wrong?
-Willis Martin
History
#1 Updated by Berk Hess over 11 years ago
Could you attach the original tpr, the rerun tpr
and a trajectory with a single frame that you used for the rerun
and that gives the strange energy?
#2 Updated by David van der Spoel over 11 years ago
Can we close this bug report?
#3 Updated by Berk Hess over 11 years ago
This sounds like a real bug, but without a tpr we can't check it.
#4 Updated by Erik Lindahl about 11 years ago
I'm closing this since we haven't gotten any feedback/testcase. Feel free to reopen once we have an example!