[gmx-users] Importing a trajectory into MOE

[adam]

Hi

 

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,

Adam