|From:||"Moore, Stan" <stamoor@...3...>|
|Date:||Thu, 27 Jul 2017 18:42:57 +0000|
Please reply to the list, not to me.
You can’t use lj/gromacs/coul/gromacs with Kspace. It has a damping term for the coulombic interaction that is not compatible with long-range electrostatics. See http://lammps.sandia.gov/doc/pair_gromacs.html. You could try using pair hybrid with lj/gromacs + coul/long though or code up your own lj/gromacs/coul/long pair style.
From: Maria Silvina Moyano [mailto:silvina.moyano.zardain@...24...]
Thanks for your reply.
My problem is the following: I need to use the pair style lj/gromacs/coul/gromacs and compute long-range Coulombic interactions in reciprocal space. The manual doesn't mention how this pair style computes them.
On the other hand, the manual mentions that "All of the GROMACS pair styles can only be used via the pair keyword of the run_style respa command." I don't understand which kspace works wtih that run_style.
Thanks in advance.
2017-07-27 12:20 GMT-03:00 Moore, Stan <stamoor@...3...>: