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Bug #190

rerun interaction energy components error

Added by Willis Martin over 11 years ago. Updated about 11 years ago.

Status:
Closed
Priority:
Normal
Assignee:
Erik Lindahl
Category:
analysis tools
Target version:
Affected version - extra info:
Affected version:
Difficulty:
uncategorized
Close

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!

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