From: Jérôme Hénin (jhenin_at_ifr88.cnrs-mrs.fr)
Date: Fri Oct 29 2010 - 09:33:37 CDT
Hi Carles,
This could be a convergence issue. Is the (phi,psi) map well-sampled?
Did you visualize the histogram (.count file)?
Best,
Jerome
On 29 October 2010 15:03, Carles Corbi Verge <ccorbi_at_ugr.es> wrote:
> Dear NAMD users,
> I downloaded the files of the ABF tutorial, I started to follow the case 3,
> isomerization of N-acetyl-N'-methylalanylamide ( NANMA ). With the results
> files you find in the namd website I try to reproduce the energy surface map
> of ABF simulations in vacuum. I merged them, then I run the abf_integration
> script, and The map I get is pretty different to the figure 5.a in the
> tutorial . The second minima appears in the region [48,52] instead the C7ax
> region [70,-80] . Is it that possible? Any suggestions?
> Best Regards,
>
> Carles Corbi Verge
>
> Departamento de Química Física.
> Facultad de Ciencias.
> Universidad de Granada.
> 18071 Granada, SPAIN
> Tel: (+34) 958 240437
> Fax: (+34) 958 272879
>
>
>
>
>
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