From de3157f720b3a5c2b5632dba138bbec7d099e2fa Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 21 Jun 2017 19:31:40 -0400 Subject: [PATCH] document new restrictions to CHARMM compatible dihedral styles --- doc/src/dihedral_charmm.txt | 10 +++++++++- 1 file changed, 9 insertions(+), 1 deletion(-) diff --git a/doc/src/dihedral_charmm.txt b/doc/src/dihedral_charmm.txt index 918755ec38..73dc67cdef 100644 --- a/doc/src/dihedral_charmm.txt +++ b/doc/src/dihedral_charmm.txt @@ -138,7 +138,15 @@ more instructions on how to use the accelerated styles effectively. [Restrictions:] -This dihedral style can only be used if LAMMPS was built with the +When using run_style "respa"_run_style.html, these dihedral styles +must be assigned to the same r-RESPA level as {pair} or {outer}. + +When used in combination with CHARMM pair styles, the 1-4 +"special_bonds"_special_bonds.html scaling factors must be set to 0.0. +Otherwise non-bonded contributions for these 1-4 pairs will be +computed multiple times. + +These dihedral styles can only be used if LAMMPS was built with the MOLECULE package. See the "Making LAMMPS"_Section_start.html#start_3 section for more info on packages.