[gmx-users] how to generate the topology files for beta-cyclodextrin using gmx?

dgfd dgdfg roinato at mail.ru
Fri Jan 25 16:41:33 CET 2019


pdb2gmx isn't acceptable for any molecule. Only for proteins and DNA-RNA.
β-cyclodextrin is present in atb.uq.edu.au in many variants for force field G54A7FF
Or it is quit simple to build  β-CD with glycan builder and modeller from charrm-gui.org (7 times connect α glucose with 1-4 link). One drawback is that this tool produces linear or branched glycans , but CD is cyclic. You must edit topology and reproduce AGLC residue 7 times (bonds, pairs, angles, dihedrals).
If you trust me I can give you my own coordinates and itp for  β-CD in oplsaa and charmm36 FF that I use in work.


More information about the gromacs.org_gmx-users mailing list