Hi Deependra, Open Babel supports export to CIF format.
I'll create decaalanine using a FASTA as input: % cat decaalanine.fasta > decaalanine AAAAAAAAAA I'll then convert it to CIF: % obabel -i fasta decaalanine.fasta -o cif -O decaalanine.cif Here's what the start looks like: % head decaalanine.cif # CIF file generated by openbabel 3.1.0, see https://openbabel.org data_I _chemical_name_common 'decaalanine' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy and how it ends: % tail decaalanine.cif H636 H 2.08800 -5.16076 2.65138 1.000 H637 H 1.80900 -7.06433 0.32938 1.000 H638 H 0.81700 -6.90829 1.81996 1.000 H639 H 2.65100 -8.90774 1.62639 1.000 H640 H 2.72200 -6.02181 -0.89529 1.000 H641 H 1.69200 -4.80252 -3.45468 1.000 H642 H 3.42900 -5.20015 -3.22119 1.000 H643 H 2.94100 -3.53269 -3.67833 1.000 H644 H 2.20500 -1.39558 0.22750 1.000 H645 H 1.61300 -8.66322 3.55694 1.000 Alternatively, https://github.com/ExpHP/vasp-poscar/blob/master/doc/format.md makes it seems that you could write your own Python program to generate POSCAR output from a Open Babel OBMol object. Best regards, Andrew da...@dalkescientific.com > On Nov 16, 2022, at 19:10, Deependra Shah <dpshah6...@gmail.com> wrote: > > Hello > I am trying to create a cif file OR POSCAR file of a polymer . I didn't find > anything in the databases. Can anybody please help me with this? > Thank you > Deependra Prasad Shah > Ph.D. Candidate > Department of Physics and Engineering Physics > University of Tulsa > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
