Gavezzotti, Angelo published the artcileMolecular dynamics simulation of organic crystals: introducing the CLP-dyncry environment, Application of 1-Methylurea, the main research area is organic crystal Coulomb potential hydrogen bond radial distribution function.
The CLP-dyncry mol. dynamics (MD) program suite and force field environment is introduced and validated with its ad hoc features for the treatment of organic crystalline matter. The package, stemming from a preliminary implementation on organic liquids (Gavezzotti & Lo Presti, 2019), includes modules for the preliminary generation of mol. force field files from ab initio derived force constants, and for the preparation of crystalline simulation boxes from general crystallog. information, including Cambridge Structural Database CIFs. The intermol. potential is the atom-atom Coulomb-London-Pauli force field, well tested as calibrated on sublimation enthalpies of organic crystals. These products are then submitted to a main MD module that drives the time integration and produces dynamic information in the form of coordinate and energy trajectories, which are in turn processed by several kinds of crystal-oriented analytic modules. The whole setup is tested on a variety of bulk crystals of rigid, non-rigid and hydrogen-bonded compounds for the reproduction of radial distribution functions and of crystal-specific collective orientational variables against X-ray data. In a series of parallel tests, some advantages of a dedicated program as opposed to software more oriented to biomol. simulation (Gromacs) are highlighted. The different and improved view of crystal packing that results from joining static structural information from X-ray anal. with dynamic upgrades is also pointed out. The package is available for free distribution with I/O examples and Fortran source codes.
Journal of Applied Crystallography published new progress about Bond angle (hydrogen bond). 598-50-5 belongs to class isoquinoline, name is 1-Methylurea, and the molecular formula is C2H6N2O, Application of 1-Methylurea.
Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem