[gmx-developers] Re: NMR refinement

santhosh mesanthu at gmail.com
Mon Jan 21 19:52:51 CET 2013

@Bogdan : I have done some debugging and tests.

>In the custom code I require the replicaID to be sent as a identification 
> and I am doing that by cr->ms->sim in md.c, (commrec.h has a struct 
> t_commrec which has gmx_multisim_t which has sim as the identification of 
> the replica). Please confirm that its right. 

This is right. That structure has the replica index. 

> 2). After every 1 step, I need to collect the current configuration of 
> selected atoms. 
Thanks for the comment on precision, I could may be use the trr files
instead of xtc. I have some seen some parts of the write_traj code, but I do
not want to touch code more than thats required. 

I want all the replica's to be in-sync in regards to the time-step. I am
doing some tests to check it while I wait for some expert opinion. 

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