[gmx-users] trjconv -pbc mol/nojump

[leila karami]

Hi,

You should use trjconv in 2 steps:

(1)  trjconv_d -s md_100ns.tpr -f md_100ns.xtc -o
md_100ns_pbc_nojump.xtc -pbc nojump

in this step, select system for output

(2)  trjconv_d -s md_100ns.tpr -f md_100ns_pbc_nojump.xtc -o
md_100ns_pbc_mol_center.xtc -pbc mol -center

in this step, select solute for centering and system for output.

I hope it help you
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