[gmx-developers] About gmx_chi.c in 5.0

Jorge de Antonio j.de.antonio at grs-sim.de
Wed May 21 12:39:41 CEST 2014

Dear developers,

I’ve noticed that there is a substancial change in the gmx_chi.c file (located in /src/gromacs/gmxana) when comparing to the 4.5.1. The thing is I must modify the variable int naa (in the histogramming function) but that variable doesn’t exist anymore in the new version. I guess is somehow related with the gmx_residue_type_t rt. I would appreciate some help in getting a better understanding of this function. Thanks a lot.


More information about the gromacs.org_gmx-developers mailing list