[gmx-users] Importing a trajectory into MOE

adam adam.zalewski at mail.com
Wed Jan 28 11:38:08 CET 2015



Does anyone have experience/tips/ideas about importing a Gromacs trajectory
into MOE ? I can obviously port everything into PDBs but between the fact
that MOE cannot read multi-frame PDBs and that a lot of the functionality is
restricted to dcd/mdb input, that's not exactly optimal. I got as far as
converting the xtc into dcd with VMD/Wordom (MOE supports NAMD input) but it
still won't load due to an 'Illegal DCD header' or lack of 'simulation
starting moe file'.


Thanks and kind regards,


More information about the gromacs.org_gmx-users mailing list