On Wed, 2014-02-19 at 21:14 +0800, Sun wrote:
> Dear all.
> I have compiled AmberTools13 successfully and want to use the MTK++
> package shipped with AT13 to perform conformational search on a drug
> like molecule. The documentation of MTK++ says that systematic
> conformational search can be performed by using MTK++, but the
> executable programs of MTK++ generated after compilation don NOT
> include such a utility using for conformation search.
This is correct -- no such program is included with MTK++.
> So is the MTK++ can be used for comformational search on drug like
> molecules ?
MTK++ is not a 'program' in the traditional sense of the word. It is a
C++ library that defines an API useful for certain tasks in the field of
molecular modeling and bioinformatics. I believe there are functions
within the library exposed via the API that can be used for
conformational searching, but you must learn the API well enough to
write your own program to do so.
If you are experienced using third-party APIs and are an experienced C++
programmer, MTK++ can be a significant time saver. Otherwise, you will
probably spend a lot of time learning what it means to use a third-party
API as well as program in C++ if you choose to use it (both experiences
will serve you well, IMO).
A warning here: based solely on Amber mailing list traffic, questions
about MTK++ are asked infrequently (and almost all of them have been
about the MCPB program bundled with MTK++). They are answered by
experts even less frequently (in fact, I don't know of anybody that
still responds frequently to questions here that has ever tried to use
MTK++). Ergo, if you choose to use MTK++ it is possible you won't get
much help here about it.
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Wed Feb 19 2014 - 06:00:03 PST
