[gmx-users] Importing a trajectory into MOE

[Sandeep Somani]

Hi Adam

I have a SVL script to convert a gromacs trajectory in pdb format to mdb.

Contact me offline.

Best
Sandeep




On Wed, Jan 28, 2015 at 5:43 AM, adam <adam.zalewski at mail.com> wrote:

> 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
>
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