search

marrink-lab / polyply_1.0

Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates
Apache License 2.0
122 stars 21 forks source link

[2] Add/ol21 #301

Open fgrunewald opened 1 year ago

fgrunewald commented 1 year ago

adding DNA & RNA force-field from:

https://fch.upol.cz/ff_ol/gmxOL21.php

As validation single point energies were computed and compared to the pdb2gmx obtained ones.

To Do:

fgrunewald commented 3 months ago

@lgruenewald can you check for a couple of sequences that the energies produced by this itp and a pdb2gmx itp are the same?