[gmx-users] improper OPLS dihedrals in gromacs

Dear GMX-users, I found a question in 2009 asking which format of improper does OPLS dihedral gromacs use. I have the same question, is it periodic or harmonic? If it is periodic, why in its ffbonded.itp file: #define improper_O_C_X_Y 180.0 43.93200 2 what do they mean? Also, when I plug in

Re: [gmx-users] improper OPLS dihedrals in gromacs

On 20/10/2011 12:26 AM, mu xiaojia wrote: Dear GMX-users, I found a question in 2009 asking which format of improper does OPLS dihedral gromacs use. I have the same question, is it periodic or harmonic? The quote below clearly says they are implemented as proper periodic dihedrals. If it

Re: [gmx-users] improper OPLS dihedrals in gromacs

. Richard -Original Message- From: mu xiaojia muxiaojia2...@gmail.com Reply-to: Discussion list for GROMACS users gmx-users@gromacs.org To: gmx-users@gromacs.org Subject: [gmx-users] improper OPLS dihedrals in gromacs Date: Wed, 19 Oct 2011 08:26:25 -0500 Dear GMX-users, I found a question