HITS-MBM/gromacs-fda

fda_graph positions are wrong using gro-file as input structure

Closed this issue · 1 comments

BerndDoser commented

Conversion from nm into angstrom is not considered:

gromacs-fda/src/gromacs/gmxana/gmx_fda_graph.cpp

Line 146 in 14cb81b

read_tps_conf(ftp2fn(efTPS, NFILE, fnm), &top, &ePBC, &coord, NULL, box, TRUE);

BerndDoser commented

Fixed by 0a894f4