[gmx-developers] Re: NMR refinement
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.
View this message in context: http://gromacs.5086.n6.nabble.com/NMR-refinement-tp5004517p5004768.html
Sent from the GROMACS Developers Forum mailing list archive at Nabble.com.
More information about the gromacs.org_gmx-developers