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/1a7d2512-d889-4c2c-b5e0-92afe792471a%40googlegroups.com.
