Use of AMBER trajctory and topology with mdscan

[xavgit]

Hi,
it possible to use an .nc and .prmtop with mdscan as its input?
Any suggestions if it needs to convert the results of a MD simulation
to pdb/dcd and psf/pbd for trajectory and topology, respectively?

Thanks.

Saverio

[rglez]

Hello Saverio,

mdscan relies on MDTraj for reading trajectories. In principle, .nc and .prmtop formats are allowed as inputs without needing to conversion. If you find issues using them, please send me a minimal example to reproduce your error and try to solve it.

Bests,

Roy

[xavgit]

Ok.
Thanks for the immediate replay.
I'll try with my 50k frames trajectory and
then I 'll send a tiny report whether there
are problems or not.

Saverio