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pablo-arantes / making-it-rain

Cloud-based molecular simulations for everyone
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GROMACS Protein topology defined in another .itp file #9

Closed btam125 closed 2 years ago

btam125 commented 2 years ago

This error:

/usr/local/lib/python3.7/site-packages/pytraj/io.py in load_topology(filename, option) 525 if top.n_atoms == 0: 526 raise RuntimeError( --> 527 'n_atoms = 0: make sure to load correct Topology filename ' 528 'or load supported topology (pdb, amber parm, psf, ...)') 529 return top

However in the topol.top file, I have put:

include "topol_Protein.itp"

include "topol_Ion2.itp"

The protein topology was defined in the "topol_protein.itp". The error will disappear if I put the topol_Protein.itp information into the topol.top.

Thus, if the software can read both lines above and get the information. That would be great.

pablo-arantes commented 2 years ago

HI @btam125,

I have made some changes in the code, please, test and let me know if everything is working well now.

Thank you.

Best,

Pablo

btam125 commented 2 years ago

Hi Pablo,

Thanks, it is working now.

Best,

Ben