Re: [gmx-users] Dihedral form

gt; > > > > From: gmx-users-boun...@gromacs.org [gmx-users-boun...@gromacs.org] on > behalf of Erik Marklund [er...@xray.bmc.uu.se] > > Sent: 15 November 2012 13:37 > > To: Discussion list for GROMACS users > > Subject: Re: [gmx

Re: [gmx-users] Dihedral form

t's correct. > > I hope this makes sense! > > Laura > > > > From: gmx-users-boun...@gromacs.org [gmx-users-boun...@gromacs.org] on behalf > of Erik Marklund [er...@xray.bmc.uu.se] > Sent: 15 November 2012 13:37 > To: Dis

RE: [gmx-users] Dihedral form

...@gromacs.org] on behalf of Erik Marklund [er...@xray.bmc.uu.se] Sent: 15 November 2012 13:37 To: Discussion list for GROMACS users Subject: Re: [gmx-users] Dihedral form You could shift the reference angle by pi, which changes the sign of the cosine. Best, Erik 15 nov 2012 kl. 14.25 skrev Laura

Re: [gmx-users] Dihedral form

You could shift the reference angle by pi, which changes the sign of the cosine. Best, Erik 15 nov 2012 kl. 14.25 skrev Laura Leay: > All, > > I would like to parameterise the Dreiding force field for use with Gromacs. > One thing I am not sure about is how to parameterise the dihedrals > >

[gmx-users] Dihedral form

All, I would like to parameterise the Dreiding force field for use with Gromacs. One thing I am not sure about is how to parameterise the dihedrals The Dreiding paper has the form; E= 0.5k { 1 - cos[ n( phi - phi_o)]} However I cannot find this form in the Gromacs manual. The closest I can fi