Re: [gmx-users] g_wham problem with negative COM differences

2012-04-18 Thread Justin A. Lemkul
Anni Kauko wrote: Anni Kauko wrote: > > > > Date: Wed, 11 Apr 2012 08:38:05 -0400 > > From: "Justin A. Lemkul" mailto:jalem...@vt.edu> <mailto:jalem...@vt.edu <mailto:jalem...@vt.edu>>> > > Subje

Re: [gmx-users] g_wham problem with negative COM differences

2012-04-18 Thread Anni Kauko
> Anni Kauko wrote: > > > > > > Date: Wed, 11 Apr 2012 08:38:05 -0400 > > > From: "Justin A. Lemkul" mailto:jalem...@vt.edu > >> > > > Subject: Re: [gmx-users] g_wham problem with negative COM > differences > > >

Re: [gmx-users] g_wham problem with negative COM differences

2012-04-13 Thread Justin A. Lemkul
Anni Kauko wrote: Date: Wed, 11 Apr 2012 08:38:05 -0400 From: "Justin A. Lemkul" mailto:jalem...@vt.edu>> Subject: Re: [gmx-users] g_wham problem with negative COM differences To: Discussion list for GROMACS users mailto:gmx-users@gromacs.org>> Mess

Re: Re: [gmx-users] g_wham problem with negative COM differences

2012-04-12 Thread Anni Kauko
> Date: Wed, 11 Apr 2012 08:38:05 -0400 > From: "Justin A. Lemkul" > Subject: Re: [gmx-users] g_wham problem with negative COM differences > To: Discussion list for GROMACS users > Message-ID: <4f857b2d.3050...@vt.edu> > Content-Type: text/plain; charset=ISO-

Re: [gmx-users] g_wham problem with negative COM differences

2012-04-11 Thread Justin A. Lemkul
Anni Kauko wrote: Hi! I try to perform pmf calculations for case where a peptide shifts through the membrane. My COM differences should vary from 2.3 to -2.5. My problem is that g_wham plots negative COM difference as they would be positive. In pullx-files the COM differences are treated