search

jrhaberstroh / cGromCorrFMO

Correlation computation package for gromacs
2 stars 0 forks source link

Last 7-10 chains missing from correlation #14

Closed jrhaberstroh closed 10 years ago

jrhaberstroh commented 10 years ago

Correlation mtx size is 357x357 when it should be 366x366 (number of groups in FMO). This is bad.

jrhaberstroh commented 10 years ago

Checked in cGromCorr output; those are all printing as size 357 as well. I remember hard-coding 357 somewhere... what a terrible mistake I've made.

jrhaberstroh commented 10 years ago

Problem came from .gro file itself; residue numbers missing from .gro were not accounted for in numbering scheme. Visualization in pyPCA module fixed to account for .gro files with missing resnrs.