You could try trjconv -f -s -pbc res -ur compact -center -o Good luck. ________________________________
Von: gmx-users-boun...@gromacs.org im Auftrag von ana johari Gesendet: Mi 27.04.2011 08:55 An: gmx-users@gromacs.org Betreff: [gmx-users] Fw: trjconv -pbc and broken reside dear justin, Hello,after 5ns MD,based on your recommend, I use" trjconv -f -s -pbc -mol -center -o *.pdb" command to get the whole protein without any separation,but I found some part of the residue was broken,and some new bond at the end of some residue was formed.I need the intact molecule for docking,but how should I solve this problem. any advice was appreciate. tanks,
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