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 > > >

[gmx-users] g_wham problem with negative COM differences

2012-04-13 Thread Thomas Schlesier
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>> > Message-ID: <4f857b2d.3050...@vt.ed

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

[gmx-users] g_wham problem with negative COM differences

2012-04-11 Thread Anni Kauko
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 correctly (look below). M

Re: [gmx-users] g_wham problem

2009-08-04 Thread accomp lin
Oh, that would be convenient.   Thanks.   --- 09年8月3日，周一, Justin A. Lemkul 写道： 发件人: Justin A. Lemkul 主题: Re: [gmx-users] g_wham problem 收件人: "Discussion list for GROMACS users" 日期: 2009年8月3日,周一,上午9:01 accomp lin wrote: >  Dear all >  Gromacs 3.3.3 seems to have a problem

Re: [gmx-users] g_wham problem

2009-08-02 Thread Justin A. Lemkul
accomp lin wrote: Dear all Gromacs 3.3.3 seems to have a problem with g_wham and there is a fixed version from David Bostick of Scripps. So, does anybody has this fixed version of g_wham or is there anybody know that where I can find it? My email address is " accomp...@student.dlut.edu.c

[gmx-users] g_wham problem

2009-08-02 Thread accomp lin
  Dear all   Gromacs 3.3.3 seems to have a problem with g_wham and there is a fixed version from David Bostick of Scripps. So, does anybody has this fixed version of g_wham or is there anybody know that where I can find it?   My email address is " accomp...@student.dlut.edu.cn "   Thanks a lot J