[gmx-users] confirming behavior in cases of no default XXX types...

David Mobley dmobley at gmail.com
Mon Jul 24 21:24:59 CEST 2006


I am trying to set up some relative free energy calculations where,
for example, I mutate one residue into another residue. Anyway, I just
need to confirm something about the warnings GROMACS issues about "No
default Bond types, using zeroes", etc.

In particular, when GROMACS finds no such parameters for the A state
and uses zeroes, does it still look for B state parameters and, if
found, use nonzero parameters for these? This is what I would LIKE,
but I want to confirm that it's what's going on.


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