Re: [gmx-users] Dihedral form

2012-11-16 Thread Mark Abraham
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

2012-11-15 Thread Erik Marklund
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

2012-11-15 Thread Laura Leay
...@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

2012-11-15 Thread Erik Marklund
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 > >