.@vt.edu
> To: gmx-users@gromacs.org
> Subject: Re: [gmx-users] Re: boundaries in PMF
>
>
>
> On 5/31/12 3:37 PM, Rebeca García Fandiño wrote:
> > Hi,
> > the center of mass of my channel is at the middle of the ion channel, and
> > it is
> > a symmetric sy
Thu, 31 May 2012 15:52:48 -0400
> From: jalem...@vt.edu
> To: gmx-users@gromacs.org
> Subject: Re: [gmx-users] Re: boundaries in PMF
>
>
>
> On 5/31/12 3:51 PM, Rebeca García Fandiño wrote:
> > OK,
> > however, just one point about your last comment:
> >
> &
On 5/31/12 3:51 PM, Rebeca García Fandiño wrote:
OK,
however, just one point about your last comment:
> I suspect this is why g_wham is finding a range of values only equal to half
of
> your expected reaction coordinate; it is considering only the positive
> displacement along the reaction
On 5/31/12 3:37 PM, Rebeca García Fandiño wrote:
Hi,
the center of mass of my channel is at the middle of the ion channel, and it is
a symmetric system, so I suppose these results would be OK. Anyway, I will check
the options you propose.
If you are sampling regions above and below the channe
Hi,
the center of mass of my channel is at the middle of the ion channel, and it is
a symmetric system, so I suppose these results would be OK. Anyway, I will
check the options you propose.
Thanks a lot for all your comments!!
Best wishes,
Rebeca.
> Date: Thu, 31 May 2012 20:08:26 +0200
> From:
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