[gmx-users] CMAP and Free Energy

[Michael Shirts]

There is no theoretical reason to exclude it. The CMAP code is routed
differently in the logic, and was put in at the same time the free
energy code was, so it's just software engineering issues.

This is a good candidate for inclusion in 5.0 if enough people request.

On Wed, Feb 27, 2013 at 1:04 PM, francesco oteri
<francesco.oteri at gmail.com> wrote:
> Thank you so much!
> I am gonna file a feature request
>
>
> 2013/2/27 Mark Abraham <mark.j.abraham at gmail.com>
>
>> Unfortunately, there's lots of areas of complex software projects where the
>> interaction of some new feature with some old feature is not of enough
>> interest to the people who maintained/developed those features for them to
>> put work into them. You can file a feature request at
>> redmine.gromacs.orgso that people know there is some interest in it -
>> but don't hold your
>> breath waiting!
>>
>> Offhand, I can't think of a theoretical reason why that'd be a problem, but
>> I'm an expert in neither FE calcs nor the details of CMAP :-)
>>
>> Mark
>>
>> On Wed, Feb 27, 2013 at 12:08 PM, francesco oteri <
>> francesco.oteri at gmail.com
>> > wrote:
>>
>> > Dear gromacs users,
>> > can someone of you explain me why CMAP is not managed in  Free Energy?
>> > I guess that the force derived by CMAP can be traited as any other force.
>> > Is there any theoretical problem in doing:
>> > CMAP(lambda) = (lambda)*CMAP +(1-lambda)*CMAP
>> > ?
>> >
>> > Francesco
>> > --
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>
>
>
> --
> Cordiali saluti, Dr.Oteri Francesco
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