Bug #10
mdrun - exploding system with FEP turned on
Description
Files to reproduce this bug can be downloaded from
http://www.scripps.edu/~dbostick/temp/fep_bug.tgz
the naming of the files are explanatory. See the README file for explicit
instructions. I was able to reproduce the bug on Mac OS X (G5 machine), and on a
linux cluster (x86-64).
I found a problem when trying to do a FEP run transforming a
blocked GLUH
--> GLU in water. Here is what I observed:
1) When free_energy = no: a test run goes to completion
2) When doing the equivalent run with free_energy = yes as follows:
;Free Energy Perturbation
free_energy = yes
init_lambda = 0.0
delta_lambda = 0.0
the exact same run crashes on the first step. step-1.pdb shows the
initial configuration and step0.pdb shows an apparently exploded
History
#1 Updated by David Bostick about 15 years ago
Created an attachment (id=2)
files to reproduce (1) crashed fep run and (2) successful non-fep run
see README file
#2 Updated by Erik Lindahl about 15 years ago
This error seems to be caused by a bug in the free energy version of switch VdW
interactions.
#3 Updated by Erik Lindahl about 15 years ago
We always use the combined Coulomb+VdW table for all free energy interactions (including 1,4) now.