So there are two sort of easy solutions, but I am not an MD guy. a) just use Gromacs for example, we can read the input as well and it has default forcefields. b) you have to specify your forcefield yourself from the mmff94 data, i.e. https://lammps.sandia.gov/doc/Howto_bioFF.html c) there are also websites which forcefields for download http://atb.uq.edu.au/
Am Donnerstag, 24. Oktober 2019 08:36:50 UTC+2 schrieb Кирилл Максимович Шеповалов: > > I simulate small organic molecules crystal so the best field is mmff94. > But there is no field for small molecules in LAMMPS. > > четверг, 24 октября 2019 г., 7:08:57 UTC+7 пользователь Jens Wehner > написал: >> >> Hi Kirill, >> >> you can also use other MD packages like Gromacs. The forcefield is what >> you are looking for and it depends on your compound and what exactly you >> want to simulate. >> >> https://en.wikipedia.org/wiki/Force_field_(chemistry) >> >> Am Mittwoch, 23. Oktober 2019 10:05:19 UTC+2 schrieb Кирилл Максимович >> Шеповалов: >>> >>> Greeting Colleagues! >>> >>> I have to receive molecular dynamics trajectories from LAMMPS >>> to run xtp-simulation. Please, can you say me the easiest way to generate >>> pair potential coefficients to run molecular dynamics simulation of crystal >>> of small organic molecules. >>> >>> Sincerely, >>> PhD Student of Physical Department, >>> Novosibirsk State University, >>> Kirill Shepovalov >>> >> -- You received this message because you are subscribed to the Google Groups "votca" group. To unsubscribe from this group and stop receiving emails from it, send an email to [email protected]. To view this discussion on the web visit https://groups.google.com/d/msgid/votca/fa73fb79-c139-4dcb-b1a5-4f9b606772a4%40googlegroups.com.
