[gmx-developers] Re: NMR refinement

[santhosh]

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
forcefield.
3). And integration proceeds to the next step and we repeat these three
steps. 

>From what I read from
http://www.gromacs.org/Developer_Zone/Programming_Guide/Programmer's_Guide#How_does_mdrun_work%3F,
I think force.c, might the place for it. But I am not sure, since there is
partitioning. 



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