ParmEd can write mmCIF format but I am not sure if this satisfies your need
https://parmed.github.io/ParmEd/html/readwrite.html
import parmed as pmd
parm = pmd.load_file('my.parm7', xyz='my.rst7')
parm.save('my.cif')
Hai Nguyen
> On Jan 4, 2017, at 9:34 AM, Thomas Pochapsky <pochapsk.brandeis.edu> wrote:
>
> I am trying to deposit the results of a solvated RDC-restrained dynamics
> run in the PDB, and they told me that the files should be in mmCIF
> format, since they are too large for standard PDB format (more than
> 99999 atoms). Is there a straightforward way to convert a .rst7 file to
> mmCIF with built-in AMBER functionality? Something akin to ambpdb?
>
> Thanks,
> Tom Pochapsky
>
>
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Received on Wed Jan 04 2017 - 09:30:03 PST
