[gmx-users] Freezing a molecule
cseifert at bph.ruhr-uni-bochum.de
Wed Oct 28 11:10:40 CET 2009
You are using a "frozen group" but you are not using constraints?!?
As far as I know, a frozen group IS a constrained group. Did you mean
Am Dienstag, 27. Oktober 2009 um 17:23 schrieb Jennifer Williams:
One quick questions...
I have a structure for which I now want to freeze a portion.
I already have a .top file where the entire structure is flexible
(bond angles, stretches and torions defined).
When freezing, do I need to delete all those bond stretches, angles
and torsions associated with the frozen part from my .top file?
(I am not using constraints on the frozen portion as I have seen this
can cause problems).
Will the bonding parameters all be set to zero when the these atoms
are frozen or will their contribution be calculated if I leave these
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