RE: [gmx-users] Inconsistent shifts Problem when using g_rdf

2009-01-18 Thread Lin, Pohan
Problem is solved. Thanks, Po-Han Date: Fri, 16 Jan 2009 09:31:28 +0100 From: Berk Hess Subject: RE: [gmx-users] Inconsistent shifts Problem when using g_rdf To: Discussion list for GROMACS users Message-ID: Content-Type: text/plain; charset="windows-1252" > Date: Fri, 16 J

RE: [gmx-users] Inconsistent shifts Problem when using g_rdf

2009-01-16 Thread Berk Hess
> Date: Fri, 16 Jan 2009 09:06:43 +0100 > From: sp...@xray.bmc.uu.se > To: gmx-users@gromacs.org > Subject: Re: [gmx-users] Inconsistent shifts Problem when using g_rdf > > Lin, Pohan wrote: > > I am running NPT simulations by using Parrinello-Rahman pressure >

Re: [gmx-users] Inconsistent shifts Problem when using g_rdf

2009-01-16 Thread David van der Spoel
Lin, Pohan wrote: I am running NPT simulations by using Parrinello-Rahman pressure coupling on Gromacs 3.3.3. My system contains epoxy and cross-linker molecules. By modifying the topology file (add bond, angle, torsion terms in topology), all the molecules are connected together to be an hu

[gmx-users] Inconsistent shifts Problem when using g_rdf

2009-01-15 Thread Lin, Pohan
I am running NPT simulations by using Parrinello-Rahman pressure coupling on Gromacs 3.3.3. My system contains epoxy and cross-linker molecules. By modifying the topology file (add bond, angle, torsion terms in topology), all the molecules are connected together to be an huge polymeric molecul