[gmx-users] problem fitting trajectory
Rebeca García Fandiño
regafan at hotmail.com
Wed Jun 10 20:47:10 CEST 2009
I have done a simulation using Gromacs 4 (4.0.2) and I would like to have a trajectory were the protein is fitted to the first structure (to mantain the exact orientation).
When I have tried
echo 1 1 0 | trjconv -f production_1_3.xtc -s production1.tpr -center -fit rot+trans -pbc mol -o production_1_3_fit.xtc
visualizing production_1_3_fit.xtc I can see that the protein is fitted, however there are a lot of "holes" into the water box. It seems like the pbc were not correctly applied. I have tried changing a lot of options (-pbc res, -boxcenter rect,...) but nothing works.
trjconv -f production_1_3.xtc -s production1.tpr -center -boxcenter rect -fit rot+trans -pbc mol -o production_1_3_fit.xtc
do not produce any hole in the box of water, but the box entirely moves around the protein, and sometimes it is outside of it and not solvated.
I have also tried using Gromacs 4.0.4, but the problem is still the same.
Could anybody give an idea of how solving it, please?
Thank you very much for your help.
Chatea sin límites en Messenger con la tarifa plana de Orange
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users