RE: [gmx-users] Important: Bugs in NEMD calculation

2011-01-19 Thread Berk Hess
> Date: Wed, 19 Jan 2011 20:52:13 +0100 > From: sp...@xray.bmc.uu.se > To: gmx-users@gromacs.org > Subject: Re: [gmx-users] Important: Bugs in NEMD calculation > > On 2011-01-19 20.43, Berk Hess wrote: > > > > > > > Date: Wed, 19 Jan 2011 19:13:12

Re: [gmx-users] Important: Bugs in NEMD calculation

2011-01-19 Thread David van der Spoel
On 2011-01-19 20.43, Berk Hess wrote: > Date: Wed, 19 Jan 2011 19:13:12 +0100 > From: sp...@xray.bmc.uu.se > To: gmx-users@gromacs.org > Subject: Re: [gmx-users] Important: Bugs in NEMD calculation > > On 2011-01-19 18.36, Xiaohu Li wrote: > > Hi, All, > >

RE: [gmx-users] Important: Bugs in NEMD calculation

2011-01-19 Thread Berk Hess
> Date: Wed, 19 Jan 2011 19:13:12 +0100 > From: sp...@xray.bmc.uu.se > To: gmx-users@gromacs.org > Subject: Re: [gmx-users] Important: Bugs in NEMD calculation > > On 2011-01-19 18.36, Xiaohu Li wrote: > > Hi, All, > > I've found a bug in the NEMD

Re: [gmx-users] Important: Bugs in NEMD calculation

2011-01-19 Thread David van der Spoel
On 2011-01-19 18.36, Xiaohu Li wrote: Hi, All, I've found a bug in the NEMD calculation for viscosity. This has been reviewed in /*Hess's paper at JCP 116 209 2002.*/ The version of gromacs I'm using is the development version. Notice that this version correct a previous but of 4.5.3,