RE: [gmx-users] [ angle_restraints_z ]

2008-05-20 Thread Berk Hess
er of magnitude. Berk Date: Tue, 20 May 2008 16:39:22 +0430 From: [EMAIL PROTECTED] To: gmx-users@gromacs.org Subject: Re: [gmx-users] [ angle_restraints_z ] Dear Berk, Thanks for the reply. Yes. In fact I made the choice of multiplicity=1 based on the explanation in eq. 4.68: "A multiplic

Re: [gmx-users] [ angle_restraints_z ]

2008-05-20 Thread Terry Nelson
Dear Berk, Thanks for the reply. Yes. In fact I made the choice of multiplicity=1 based on the explanation in eq. 4.68: "A multiplicity (n) of 2 is useful when you do not want to distinguish between parallel and anti-parallel vectors." Since my molecule is slightly polar and it may matter whet

RE: [gmx-users] [ angle_restraints_z ]

2008-05-19 Thread Berk Hess
Date: Sat, 17 May 2008 08:48:28 +0330 From: [EMAIL PROTECTED] To: gmx-users@gromacs.org Subject: [gmx-users] [ angle_restraints_z ] Hi all, There are atoms (a1 and a2) in my small molecule coordinate file that have the same z component: a1: atom#22 (x1,y1,60.231) a2: atom#45 (x2,y2,60.23