[gmx-users] Crashes when doing free energy due to pressure and LINCS warnings

Matteo Aldeghi matteo.aldeghi at lincoln.ox.ac.uk
Fri Feb 21 21:42:31 CET 2014

After having the same problem with another system as well I somehow found a
way around it. So, in case other people encounter the same problem: I
managed to fix this by not using the refcoord-scaling option. With the
combination of free energy code + restraints + refcoord-scaling my
simulation were crashing in most cases. Though I cannot really give an
explanation for this.

So far without this option I have ran a set of simulations at ~20 different
lambda values without problems. In case anyone knows it, It would still be
good to know whether this is expected.


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