[gmx-users] CMAP for alanine dipeptide in Charmm27 ff

[Mark Abraham]

On 11/10/2011 4:51 AM, César Ávila wrote:
> v4.5.4
> As I commented above, I had to manually add an entrance for the cmap 
> terms in the topology file as pdb2gmx would not generate them for the 
> alanine dipeptide. There seems to be no problem for larger peptides.
> Cheers
> Cesar
>

That sounds like a bug. Please describe your symptoms in a new issue 
here - http://redmine.gromacs.org <http://redmine.gromacs.org/>

Mark

> 2011/10/10 Jianguo Li <ljggmx at yahoo.com.sg <mailto:ljggmx at yahoo.com.sg>>
>
>     which gromacs version are you using? cMAP is implemented in v4.5 
>     or later
>     Jianguo
>
>     ------------------------------------------------------------------------
>     *From:* César Ávila <clavila at gmail.com <mailto:clavila at gmail.com>>
>     *To:* Discussion list for GROMACS users <gmx-users at gromacs.org
>     <mailto:gmx-users at gromacs.org>>
>     *Sent:* Sunday, 9 October 2011 12:07 AM
>     *Subject:* [gmx-users] CMAP for alanine dipeptide in Charmm27 ff
>
>     I would like to run REMD simulations on the alanine dipeptide
>     using the Charmm27ff + CMAP. Still, after processing the pdb with
>     pdb2gmx, I do not see any entrance referring to the cmap term in
>     the topology file. Does this mean that Cmap won't be calculated?
>
>
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