[gmx-developers] Re: NMR refinement
mesanthu at gmail.com
Sun Jan 13 17:54:35 CET 2013
Thanks Emanuel for the time but RDC restraints are different from distance
restraints and cannot be implemented as distance restraints. They are as
Berk pointed out orientation restraints.
@Berk: Orientation restraints are implemented in gromacs for a an ensemble.
But I am implementing a different version of the restraint (basically
instead of all the conformations contributing equally to the average, we
want to test a weighted average scheme and the weights are computed by
in-house algorithm). So for this, I need to definitely change the code.
I want a handle on the code which does the following steps :
1). Before the actual integration, I want to call a custom code which does
its job and returns a force vector.
2). This force vector could be added to the existing force from the
3). And integration proceeds to the next step and we repeat these three
>From what I read from
I think force.c, might the place for it. But I am not sure, since there is
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