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

[César Ávila]

Done

2011/10/10 Mark Abraham <Mark.Abraham at anu.edu.au>

>  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
>
> Mark
>
>
>  2011/10/10 Jianguo Li <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>
>> *To:* Discussion list for GROMACS users <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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